2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol

C18H16S — CID 144645005

IUPAC2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol
SMILESCc1ccc(C2=CCC(c3ccccc3S)=C2)cc1
InChIInChI=1S/C18H16S/c1-13-6-8-14(9-7-13)15-10-11-16(12-15)17-4-2-3-5-18(17)19/h2-10,12,19H,11H2,1H3
InChIKeyHCVQVXNOJGOWEI-UHFFFAOYSA-N
MW264.39 g/mol
LogP5.15
Rot. Bonds2

About 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol

2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol (PubChem CID 144645005) has the molecular formula C18H16S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol
PubChem CID144645005
Molecular FormulaC18H16S
Molecular Weight264.39 g/mol
Exact Mass264.10
IUPAC Name2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol
SMILESCc1ccc(C2=CCC(c3ccccc3S)=C2)cc1
InChIInChI=1S/C18H16S/c1-13-6-8-14(9-7-13)15-10-11-16(12-15)17-4-2-3-5-18(17)19/h2-10,12,19H,11H2,1H3
InChIKeyHCVQVXNOJGOWEI-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]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-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol?
The IUPAC name of 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol (CID 144645005) is 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol.
What is the SMILES notation for 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol?
The canonical SMILES for 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol is Cc1ccc(C2=CCC(c3ccccc3S)=C2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol?
The InChIKey is HCVQVXNOJGOWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16S/c1-13-6-8-14(9-7-13)15-10-11-16(12-15)17-4-2-3-5-18(17)19/h2-10,12,19H,11H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol?
2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol has a molecular weight of 264.39 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]benzenethiol is sourced from PubChem (CID 144645005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).