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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40062
- Core Entity Id
- 79710
- Source Entity Count
- 1
- Preferred Name
- 1-sulfinylpropane
- Name En
- Pubchem Id
- 441491
- Smiles Canonical
- CCC=S=O
- Molecular Formula
- C3H6OS
- Molecular Weight
- 90.1470
- Inchikey
- BAZSXBOAXJLRNH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
- Isomeric Smiles
- CCC=S=O
- Cas Id
- 32157-29-2
- Ob Score
- 60.5270
- Mol Logp
- 0.4116
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4260
- Polar Surface Area
- 28.3700
- Molecular Volume
- 72.0200
- Alogp
- 0.4840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Sulfinylpropane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-sulfinylpropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-sulfinylpropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
32157-29-2
Role
alias
Source
HERB_v2
Preferred
No
Name
32157-29-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-Propanethial S-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
E-Propanethial S-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanethial S-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanethial S-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanethial S-oxide E-isomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanethial S-oxide E-isomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanethial S-oxide Z-isomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanethial S-oxide Z-isomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanethial S-oxide, Z-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanethial S-oxide, Z-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanethial, S-oxide, (1Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanethial, S-oxide, (1Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiopropanal S-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiopropanal S-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z-Propanethial S-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z-Propanethial S-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanethial S-Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
洋葱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
32157-29-2E-Propanethial S-oxidePropanethial S-oxidePropanethial S-oxide E-isomerPropanethial S-oxide Z-isomerPropanethial S-oxide, Z-Propanethial, S-oxide, (1Z)-Thiopropanal S-oxideZ-Propanethial S-oxide洋葱YANG CONGCommon Onion
Cross References
Trusted external identifiers retained for this final record.
Cas
32157-29-2
Herb
HBIN003330HBIN040824
Npass
NPC188920
Tcmid
1789831845
Tcmsp
MOL009165
Sym Map
SMIT10332SMIT19447
Pub Chem
441491
Tcmbank
TCMBANKIN057013TCMBANKIN060722
Etcm Ingredient
Propanethial S-oxide
Itcmdb Generated
ITX-INGREDIENT-758050FB8E1EITX-INGREDIENT-A185FA89A964
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.70216
Jy
2.92187
Bic
0.89824
Cic
0
Phi
3.42778
Sic
0.99999
Log D
0.484
Sc 0
5
Sc 1
4
Sc 2
3
Type
Other ingredients
Alog P
0.484
Chi 0
4.12132
Chi 1
2.41421
Chi 2
1.35355
In Ch I
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
Mol Wt
90.14699999999999
Pmi X
1.45337
Cas Id
32157-29-2
Energy
93.4
Sc 3 C
0
Sc 3 P
2
Smiles
C([H])([H])([H])C([H])([H])C(=S=O)[H]
Zagreb
14
Chi 3 C
0
Chi 3 P
0.7071
Chi V 0
3.91745
Chi V 1
2.32246
Chi V 2
1.19692
Kappa 1
5
Kappa 2
4
Kappa 3
4
Mol Log P
0.4116
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
16.345
Chi 3 Ch
0
Dipole X
-1.10337
Dipole Y
-0.91015
Dipole Z
-0.00039
Iac Mean
1.61718
In Ch Ikey
BAZSXBOAXJLRNH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
60.52760.52711863
Suppress
0
Tcm Name
洋葱
Admet Bbb
-0.096
Chi V 3 C
0
Chi V 3 P
0.70412
Es Sum D O
8.099
Es Sum T N
0
E Adj Equ
15.2709
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
17.7891
Jurs Rasa
0.57672
Jurs Rncg
0.69275
Jurs Rncs
38.7459
Jurs Rpcg
1
Jurs Rpcs
40.1481
Jurs Rpsa
0.42327
Jurs Sasa
226.986
Jurs Tasa
130.907
Jurs Tpsa
96.0784
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
25.8823
Shadow Xz
24.1757
Shadow Yz
11.5858
Shadow Nu
2.39184
Tcm Name2
YANG CONG
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/7041.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.4303
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.67
Kappa 2 Am
3.67
Kappa 3 Am
3.67
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.569
Es Sum Dss C
0
Es Sum S Ch3
1.925
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-146.689
Jurs Dpsa 3
75.59
Jurs Fnsa 1
0.82312
Jurs Fnsa 2
-0.74417
Jurs Fnsa 3
-0.20126
Jurs Fpsa 1
0.17687
Jurs Fpsa 2
0.13175
Jurs Fpsa 3
0.13175
Jurs Pnsa 1
186.837
Jurs Pnsa 2
-168.914
Jurs Pnsa 3
-45.6826
Jurs Ppsa 1
40.1481
Jurs Ppsa 3
29.9074
Jurs Wnsa 1
42.4094
Jurs Wnsa 2
-38.341
Jurs Wnsa 3
-10.3693
Jurs Wpsa 1
9.11305
Jurs Wpsa 3
6.78855
Num Pi Bonds
0
Tcm Name En
Common Onion
Admet Psa 2 D
17.3
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.906
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.075
Admet Ext Ppb
-1.90581
Drug Likeness
0.426
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.8376
Shadow Xyfrac
0.66897
Shadow Xzfrac
0.7799
Shadow Yzfrac
0.71624
Strain Energy
93.47
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
90.0139
Molecular Sasa
234.519
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.61065
Shadow Ylength
4.49324
Shadow Zlength
3.6
Admet Bbb Level
2
Isomeric Smiles
CCC=S=O
Molecular Savol
207.621
Molecule Weight
90.16
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.93719
Admet Solubility
-1.056
Canonical Smiles
CCC=S=O
Herb Alias Names
Propanethial S-oxideThiopropanal S-oxideZ-Propanethial S-oxide32157-29-2E-Propanethial S-oxidePropanethial S-oxide Z-isomerPropanethial S-oxide, Z-Propanethial S-oxide E-isomerPropanethial, S-oxide, (1Z)-
Minimized Energy
-0.07
Molecular Weight
74.020
Molecular Volume
72.02
Molecular Weight
90.1441
Num Macro Chains
0
Molecular Formula
C3H6S
Molecular Formula
C3H6OS
Molecular Formula
C3H6OS
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.189
Admet Ext Hepatotoxic
-3.95226
Admet Unknown Alog P98
0
Molecular Surface Area
91.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
28.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
8.99155
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3315
Admet Ext Ppb Applicability#Mdpvalue
0.996861
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
9.30972
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011737
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.309235
Quantitative Estimate Of Drug Likeness（Qed）
0.423