3-Methylbenzo[b]thiophene

C9H8S — CID 73817

IUPAC3-methyl-1-benzothiophene
SMILESCC1=CSC2=CC=CC=C12
InChIInChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKeySEBRPHZZSLCDRQ-UHFFFAOYSA-N
MW148.23 g/mol
LogP3.30
Rot. Bonds

About 3-Methylbenzo[b]thiophene

3-Methylbenzo[b]thiophene (PubChem CID 73817) has the molecular formula C9H8S and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-Methylbenzo[b]thiophene
PubChem CID73817
Molecular FormulaC9H8S
Molecular Weight148.23 g/mol
Exact Mass148.03
IUPAC Name3-methyl-1-benzothiophene
SMILESCC1=CSC2=CC=CC=C12
InChIInChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKeySEBRPHZZSLCDRQ-UHFFFAOYSA-N
XLogP3.30
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity122

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-Methylbenzo[b]thiophene 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-Methylbenzo[b]thiophene?
The IUPAC name of 3-Methylbenzo[b]thiophene (CID 73817) is 3-methyl-1-benzothiophene.
What is the SMILES notation for 3-Methylbenzo[b]thiophene?
The canonical SMILES for 3-Methylbenzo[b]thiophene is CC1=CSC2=CC=CC=C12.
What is the InChIKey of 3-Methylbenzo[b]thiophene?
The InChIKey is SEBRPHZZSLCDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3.
What are the key properties of 3-Methylbenzo[b]thiophene?
3-Methylbenzo[b]thiophene has a molecular weight of 148.23 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methylbenzo[b]thiophene is sourced from PubChem (CID 73817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).