2-phenylethenethiol

C8H8S — CID 15971862

IUPAC2-phenylethenethiol
SMILESSC=Cc1ccccc1
InChIInChI=1S/C8H8S/c9-7-6-8-4-2-1-3-5-8/h1-7,9H
InChIKeyFMHDIGZBJZLRCR-UHFFFAOYSA-N
MW136.22 g/mol
LogP2.59
Rot. Bonds1

About 2-phenylethenethiol

2-phenylethenethiol (PubChem CID 15971862) has the molecular formula C8H8S and a molecular weight of 136.22 g/mol. Its IUPAC name is 2-phenylethenethiol.

Molecular Properties

Compound Name2-phenylethenethiol
PubChem CID15971862
Molecular FormulaC8H8S
Molecular Weight136.22 g/mol
Exact Mass136.03
IUPAC Name2-phenylethenethiol
SMILESSC=Cc1ccccc1
InChIInChI=1S/C8H8S/c9-7-6-8-4-2-1-3-5-8/h1-7,9H
InChIKeyFMHDIGZBJZLRCR-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-phenylethenethiol 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

(1Z,3Z)-4-phenylbuta-1,3-diene-1-thiol
CID 11982546
CID 70567885
CID 70567885
CID 70569152
CID 70569152
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
disodium;hydride;(E)-stilbene
CID 173089328
hydride;rubidium(1+);stilbene
CID 173437843
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
CID 148518460
CID 148518460
stilbene azide
CID 159769295
CID 154707954
CID 154707954
N,N-dimethylmethanamine;stilbene
CID 174368184

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenethiol?
The IUPAC name of 2-phenylethenethiol (CID 15971862) is 2-phenylethenethiol.
What is the SMILES notation for 2-phenylethenethiol?
The canonical SMILES for 2-phenylethenethiol is SC=Cc1ccccc1.
What is the InChIKey of 2-phenylethenethiol?
The InChIKey is FMHDIGZBJZLRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S/c9-7-6-8-4-2-1-3-5-8/h1-7,9H.
What are the key properties of 2-phenylethenethiol?
2-phenylethenethiol has a molecular weight of 136.22 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenethiol is sourced from PubChem (CID 15971862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).