4-methylsulfanylthiophene-2-carboxylic acid

C6H6O2S2 — CID 13415224

IUPAC4-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1csc(C(=O)O)c1
InChIInChI=1S/C6H6O2S2/c1-9-4-2-5(6(7)8)10-3-4/h2-3H,1H3,(H,7,8)
InChIKeyNEODFWFSTQAKDS-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.17
Rot. Bonds2

About 4-methylsulfanylthiophene-2-carboxylic acid

4-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 13415224) has the molecular formula C6H6O2S2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanylthiophene-2-carboxylic acid
PubChem CID13415224
Molecular FormulaC6H6O2S2
Molecular Weight174.25 g/mol
Exact Mass173.98
IUPAC Name4-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1csc(C(=O)O)c1
InChIInChI=1S/C6H6O2S2/c1-9-4-2-5(6(7)8)10-3-4/h2-3H,1H3,(H,7,8)
InChIKeyNEODFWFSTQAKDS-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Thiophenecarboxylic acid
CID 10700
2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-
CID 3042286
3-Thiophenecarboxylic acid, 5-methyl-
CID 209069
3-Methyl-2-thenoic acid
CID 90269
Methyl thenoate
CID 79340
5-(Methylsulfanyl)thiophene-2-carboxylic acid
CID 714372
4,5-Dimethylthiophene-2-carboxylic acid
CID 2769634
5-Methylthiophene-2-carboxylic acid
CID 74713
4-Methylthiophene-2-carboxylic acid
CID 2794584
Ethyl 2-thenoate
CID 76052
Thiophene-2-carboxylate
CID 5017639
5-Acetylthiophene-2-carboxylic acid
CID 3742727

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-methylsulfanylthiophene-2-carboxylic acid (CID 13415224) is 4-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-methylsulfanylthiophene-2-carboxylic acid is CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is NEODFWFSTQAKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S2/c1-9-4-2-5(6(7)8)10-3-4/h2-3H,1H3,(H,7,8).
What are the key properties of 4-methylsulfanylthiophene-2-carboxylic acid?
4-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 174.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 13415224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).