4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid

C10H8O2S2 — CID 131122817

IUPAC4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(C(=O)O)c(S)c2sccc12
InChIInChI=1S/C10H8O2S2/c1-5-4-7(10(11)12)8(13)9-6(5)2-3-14-9/h2-4,13H,1H3,(H,11,12)
InChIKeyNZSLGZFUTVRUMB-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.20
Rot. Bonds1

About 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid

4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid (PubChem CID 131122817) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
PubChem CID131122817
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(C(=O)O)c(S)c2sccc12
InChIInChI=1S/C10H8O2S2/c1-5-4-7(10(11)12)8(13)9-6(5)2-3-14-9/h2-4,13H,1H3,(H,11,12)
InChIKeyNZSLGZFUTVRUMB-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'}

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Related Compounds

7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130788787
4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid
CID 131053790
4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
CID 131076269
5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 131122815
4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
CID 122606200
3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
CID 175169696
7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114
5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
CID 130944016
(6-iodo-4-methyl-1-benzothiophen-7-yl)methanol
CID 131122786
6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 131124405
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 150937146

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid (CID 131122817) is 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid is Cc1cc(C(=O)O)c(S)c2sccc12.
What is the InChIKey of 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid?
The InChIKey is NZSLGZFUTVRUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-5-4-7(10(11)12)8(13)9-6(5)2-3-14-9/h2-4,13H,1H3,(H,11,12).
What are the key properties of 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid?
4-methyl-7-sulfanyl-1-benzothiophene-6-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 4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 131122817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).