3-(4-methylphenyl)sulfanylbenzenethiol

C13H12S2 — CID 126723170

IUPAC3-(4-methylphenyl)sulfanylbenzenethiol
SMILESCc1ccc(Sc2cccc(S)c2)cc1
InChIInChI=1S/C13H12S2/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h2-9,14H,1H3
InChIKeyQJHJBOIHLKNXLK-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.43
Rot. Bonds2

About 3-(4-methylphenyl)sulfanylbenzenethiol

3-(4-methylphenyl)sulfanylbenzenethiol (PubChem CID 126723170) has the molecular formula C13H12S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylbenzenethiol.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylbenzenethiol
PubChem CID126723170
Molecular FormulaC13H12S2
Molecular Weight232.37 g/mol
Exact Mass232.04
IUPAC Name3-(4-methylphenyl)sulfanylbenzenethiol
SMILESCc1ccc(Sc2cccc(S)c2)cc1
InChIInChI=1S/C13H12S2/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h2-9,14H,1H3
InChIKeyQJHJBOIHLKNXLK-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(4-methylphenyl)sulfanylbenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol
CID 15418230
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
3-(4-methylphenyl)sulfanylphenol
CID 20780501
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
4-[4-[4-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzenethiol
CID 102317381
potassium 3-methylbenzenethiol
CID 21119024
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
CID 139969677
2-fluoro-4-(4-methylphenyl)sulfanylphenol
CID 23543387

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanylbenzenethiol?
The IUPAC name of 3-(4-methylphenyl)sulfanylbenzenethiol (CID 126723170) is 3-(4-methylphenyl)sulfanylbenzenethiol.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylbenzenethiol?
The canonical SMILES for 3-(4-methylphenyl)sulfanylbenzenethiol is Cc1ccc(Sc2cccc(S)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylbenzenethiol?
The InChIKey is QJHJBOIHLKNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S2/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h2-9,14H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanylbenzenethiol?
3-(4-methylphenyl)sulfanylbenzenethiol has a molecular weight of 232.37 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylbenzenethiol is sourced from PubChem (CID 126723170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).