5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid

C10H8O2S2 — CID 130959828

IUPAC5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2sc(C(=O)O)c(S)c2c1
InChIInChI=1S/C10H8O2S2/c1-5-2-3-7-6(4-5)8(13)9(14-7)10(11)12/h2-4,13H,1H3,(H,11,12)
InChIKeyAUVLMDZXPBBGJU-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.20
Rot. Bonds1

About 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid

5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid (PubChem CID 130959828) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
PubChem CID130959828
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2sc(C(=O)O)c(S)c2c1
InChIInChI=1S/C10H8O2S2/c1-5-2-3-7-6(4-5)8(13)9(14-7)10(11)12/h2-4,13H,1H3,(H,11,12)
InChIKeyAUVLMDZXPBBGJU-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-3-sulfanyl-1-benzothiophene-2-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

3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333
3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444655
5-methyl-2-nitro-1-benzothiophene-3-thiol
CID 131014618
2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576573
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
(3-amino-5-methyl-1-benzothiophen-2-yl)-(4-aminopiperidin-1-yl)methanone
CID 107932238
(3-amino-5-methyl-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 107932463
2-(hydroxymethyl)-5-methyl-1-benzothiophen-3-ol
CID 130914616
3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84809916
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid (CID 130959828) is 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid is Cc1ccc2sc(C(=O)O)c(S)c2c1.
What is the InChIKey of 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is AUVLMDZXPBBGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-5-2-3-7-6(4-5)8(13)9(14-7)10(11)12/h2-4,13H,1H3,(H,11,12).
What are the key properties of 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid?
5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 224.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 130959828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).