3-methylsulfanyl-1-benzothiophene-7-carboxylic acid

C10H8O2S2 — CID 18784106

IUPAC3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
SMILESCSc1csc2c(C(=O)O)cccc12
InChIInChI=1S/C10H8O2S2/c1-13-8-5-14-9-6(8)3-2-4-7(9)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyJGTBWTVUXNPKRM-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.32
Rot. Bonds2

About 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid

3-methylsulfanyl-1-benzothiophene-7-carboxylic acid (PubChem CID 18784106) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
PubChem CID18784106
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
SMILESCSc1csc2c(C(=O)O)cccc12
InChIInChI=1S/C10H8O2S2/c1-13-8-5-14-9-6(8)3-2-4-7(9)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyJGTBWTVUXNPKRM-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid 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

3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
CID 117181648
7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
3-[(2-fluorophenoxy)methyl]-1-benzothiophene-7-carboxylic acid
CID 117181633
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-methyl-1,2-benzothiazole-7-carboxylic acid
CID 83818286
2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid
CID 102686148
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
CID 131350960
2-methylsulfanylbenzoate
CID 6932478
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid (CID 18784106) is 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid is CSc1csc2c(C(=O)O)cccc12.
What is the InChIKey of 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is JGTBWTVUXNPKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-13-8-5-14-9-6(8)3-2-4-7(9)10(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid?
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid has a molecular weight of 224.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 18784106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).