3-ethylbenzenethiol

C8H10S — CID 15566311

IUPAC3-ethylbenzenethiol
SMILESCCc1cccc(S)c1
InChIInChI=1S/C8H10S/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
InChIKeyWULNDUPZYLKLBH-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.54
Rot. Bonds1

About 3-ethylbenzenethiol

3-ethylbenzenethiol (PubChem CID 15566311) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 3-ethylbenzenethiol.

Molecular Properties

Compound Name3-ethylbenzenethiol
PubChem CID15566311
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name3-ethylbenzenethiol
SMILESCCc1cccc(S)c1
InChIInChI=1S/C8H10S/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
InChIKeyWULNDUPZYLKLBH-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethylbenzenethiol 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 3-ethylbenzenethiol?
The IUPAC name of 3-ethylbenzenethiol (CID 15566311) is 3-ethylbenzenethiol.
What is the SMILES notation for 3-ethylbenzenethiol?
The canonical SMILES for 3-ethylbenzenethiol is CCc1cccc(S)c1.
What is the InChIKey of 3-ethylbenzenethiol?
The InChIKey is WULNDUPZYLKLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3.
What are the key properties of 3-ethylbenzenethiol?
3-ethylbenzenethiol has a molecular weight of 138.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylbenzenethiol is sourced from PubChem (CID 15566311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).