2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol

C19H16S2 — CID 139509324

IUPAC2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol
SMILESSc1ccccc1C(c1ccccc1)c1ccccc1S
InChIInChI=1S/C19H16S2/c20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21/h1-13,19-21H
InChIKeyQCXBZJISRORTJH-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.44
Rot. Bonds3

About 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol

2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol (PubChem CID 139509324) has the molecular formula C19H16S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol.

Molecular Properties

Compound Name2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol
PubChem CID139509324
Molecular FormulaC19H16S2
Molecular Weight308.47 g/mol
Exact Mass308.07
IUPAC Name2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol
SMILESSc1ccccc1C(c1ccccc1)c1ccccc1S
InChIInChI=1S/C19H16S2/c20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21/h1-13,19-21H
InChIKeyQCXBZJISRORTJH-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol?
The IUPAC name of 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol (CID 139509324) is 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol.
What is the SMILES notation for 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol?
The canonical SMILES for 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol is Sc1ccccc1C(c1ccccc1)c1ccccc1S.
What is the InChIKey of 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol?
The InChIKey is QCXBZJISRORTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S2/c20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21/h1-13,19-21H.
What are the key properties of 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol?
2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol has a molecular weight of 308.47 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-(2-sulfanylphenyl)methyl]benzenethiol is sourced from PubChem (CID 139509324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).