Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36789
- Core Entity Id
- 44089
- Source Entity Count
- 1
- Preferred Name
- Wln: sh1r
- Name En
- Pubchem Id
- 7509
- Smiles Canonical
- C1=CC=C(C=C1)CS
- Molecular Formula
- C7H8S
- Molecular Weight
- 124.2080
- Inchikey
- UENWRTRMUIOCKN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
- Isomeric Smiles
- C1=CC=C(C=C1)CS
- Cas Id
- 16528-58-8
- Ob Score
- 42.7868
- Mol Logp
- 2.1164
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: Sh1R
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
WLN: SH1R
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
WLN: SH1R
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wln: Sh1R
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: sh1r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wln: sh1r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(Mercaptomethyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
(Mercaptomethyl)polystyrene
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Mercaptotoluene
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Toluenethiol
Role
alias
Source
TCMBank
Preferred
No
Name
100-53-8
Role
alias
Source
HERB_v2
Preferred
No
Name
100-53-8
Role
alias
Source
TCMBank
Preferred
No
Name
100-53-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
13540_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
16528-58-8
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-02632 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
543934_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
589985_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
63767_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-22955
Role
alias
Source
TCMBank
Preferred
No
Name
B25401_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL MERCAPTAN
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL MERCAPTAN
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0605864
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanethiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanethiol
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanethiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylhydrosulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylhydrosulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylhydrosulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylmercaptan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylthiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylthiol
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylthiol
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 202-862-5
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2147
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2105
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H
Role
alias
Source
TCMBank
Preferred
No
Name
Mercaptomethyl, polymer-bound
Role
alias
Source
TCMBank
Preferred
No
Name
Methanethiol, phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 41897
Role
alias
Source
TCMBank
Preferred
No
Name
NSC229567
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethanethiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethanethiol
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethanethiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethyl mercaptan
Role
alias
Source
TCMBank
Preferred
No
Name
Thiobenzyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiobenzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Thiobenzyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiol, polymer-bound
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene, alpha-mercapto-
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene-alpha-thiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene-alpha-thiol
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene-alpha-thiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
USAF ex-1509
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf ek-1509
Role
alias
Source
TCMBank
Preferred
No
Name
W214701_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03873647
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Toluenethiol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Toluenethiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Toluolthiol
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Tolyl mercaptan
Role
alias
Source
TCMBank
Preferred
No
Name
c0895
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Mercaptomethyl)benzene(Mercaptomethyl)polystyrene.alpha.-Mercaptotoluene.alpha.-Toluenethiol100-53-813540_FLUKA16528-58-84-06-00-02632 (Beilstein Handbook Reference)543934_ALDRICH589985_ALDRICH63767_FLUKAAI3-22955B25401_ALDRICHBENZYL MERCAPTANBRN 0605864BenzenemethanethiolBenzylhydrosulfideBenzylmercaptanBenzylthiolEINECS 202-862-5FEMA No. 2147HSDB 2105InChI=1/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6HMercaptomethyl, polymer-boundMethanethiol, phenyl-NSC 41897NSC229567PhenylmethanethiolPhenylmethyl mercaptanThiobenzyl alcoholThiol, polymer-boundToluene, alpha-mercapto-Toluene-alpha-thiolUSAF ex-1509Usaf ek-1509W214701_ALDRICHZINC03873647alpha-Toluenethiolalpha-Toluolthiolalpha-Tolyl mercaptanc0895
Cross References
Trusted external identifiers retained for this final record.
Cas
16528-58-8
Herb
HBIN048360
Npass
NPC45255
Tcmsp
MOL003932
Sym Map
SMIT05932
Pub Chem
7509
Tcmbank
TCMBANKIN015766
Etcm Ingredient
WLN: SH1R
Itcmdb Generated
ITX-INGREDIENT-508FE8C704E8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Mol Wt
124.208
Cas Id
16528-58-8
Smiles
C1=CC=C(C=C1)CS
Mol Log P
2.1164
Version
v1,v2
In Ch Ikey
UENWRTRMUIOCKN-UHFFFAOYSA-N
Ob Score
42.78681942.7868190142.787
Suppress
0
Num Hdonors
1
Drug Likeness
0.545
Num Hacceptors
1
Isomeric Smiles
C1=CC=C(C=C1)CS
Molecule Weight
124.22
Canonical Smiles
C1=CC=C(C=C1)CS
Herb Alias Names
BENZYL MERCAPTANPhenylmethanethiolBenzenemethanethiol100-53-8BenzylthiolThiobenzyl alcoholalpha-ToluenethiolToluene-alpha-thiolBenzylhydrosulfideBenzylmercaptan
Molecular Weight
124.030
Molecular Weight
124.21 g/mol
Molecular Formula
C7H8S
Molecular Formula
C7H8S
Molecular Formula
C7H8S
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.120
Quantitative Estimate Of Drug Likeness（Qed）
0.545