Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3544
- Core Entity Id
- 7125
- Source Entity Count
- 1
- Preferred Name
- 3,5-diethyl-1,2,4-trithiolane
- Name En
- Pubchem Id
- 520895
- Smiles Canonical
- CCC1SC(SS1)CC
- Molecular Formula
- C6H12S3
- Molecular Weight
- 180.3630
- Inchikey
- WQXXXHMEBYGSBG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
- Isomeric Smiles
- CCC1SC(SS1)CC
- Cas Id
- Ob Score
- Mol Logp
- 3.5868
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Diethyl-1,2,4-trithiolane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-diethyl-1,2,4-trithiolane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-diethyl-1,2,4-trithiolane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-diethyl-1,2,4-trithiolane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+/-)-3,5-Diethyl-1,2,4-trithiolane
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-cis-and trans-3,5-Diethyl-1,2,4-trithiolane [FIFH]
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-cis-and trans-3,5-Diethyl-1,2,4-trithiolane [FIFH]
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4-Trithiolane, 3,5-diethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4-Trithiolane, 3,5-diethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2X9PB2D782
Role
alias
Source
itcmdb_public
Preferred
No
Name
2X9PB2D782
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Diethyl-1,2,4-trithiolane, (+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
54644-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
54644-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 4030
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 4030
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4939277
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4939277
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2X9PB2D782
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2X9PB2D782
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-3,5-Diethyl-1,2,4-trithiolane(+/-)-cis-and trans-3,5-Diethyl-1,2,4-trithiolane [FIFH]1,2,4-Trithiolane, 3,5-diethyl-2X9PB2D7823,5-Diethyl-1,2,4-trithiolane, (+/-)-54644-28-9FEMA No. 4030SCHEMBL4939277UNII-2X9PB2D782
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007605
Npass
NPC22594
Tcmid
34681
Pub Chem
520895
Tcmbank
TCMBANKIN017055
Etcm Ingredient
3,5-Diethyl-1,2,4-trithiolane
Itcmdb Generated
ITX-INGREDIENT-D678B9FAAAA3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
Mol Wt
180.363
Smiles
CCC1SC(SS1)CC
Mol Log P
3.586800000000002
In Ch Ikey
WQXXXHMEBYGSBG-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.596
Num Hacceptors
3
Isomeric Smiles
CCC1SC(SS1)CC
Canonical Smiles
CCC1SC(SS1)CC
Herb Alias Names
54644-28-91,2,4-Trithiolane, 3,5-diethyl-(+/-)-3,5-Diethyl-1,2,4-trithiolaneUNII-2X9PB2D782FEMA No. 40303,5-Diethyl-1,2,4-trithiolane, (+/-)-2X9PB2D782(+/-)-cis-and trans-3,5-Diethyl-1,2,4-trithiolane [FIFH]SCHEMBL4939277
Molecular Weight
180.010
Molecular Weight
180.4 g/mol
Molecular Formula
C6H12S3
Molecular Formula
C6H12S3
Molecular Formula
C6H12S3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.564
Quantitative Estimate Of Drug Likeness（Qed）
0.596