3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid

C10H10O3S2 — CID 658390

IUPAC3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid
SMILESCSc1sc(C(=O)O)c2c1C(=O)CCC2
InChIInChI=1S/C10H10O3S2/c1-14-10-7-5(3-2-4-6(7)11)8(15-10)9(12)13/h2-4H2,1H3,(H,12,13)
InChIKeyYUEPFPUBEDTMTC-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.69
Rot. Bonds2

About 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid

3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid (PubChem CID 658390) has the molecular formula C10H10O3S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid
PubChem CID658390
Molecular FormulaC10H10O3S2
Molecular Weight242.32 g/mol
Exact Mass242.01
IUPAC Name3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid
SMILESCSc1sc(C(=O)O)c2c1C(=O)CCC2
InChIInChI=1S/C10H10O3S2/c1-14-10-7-5(3-2-4-6(7)11)8(15-10)9(12)13/h2-4H2,1H3,(H,12,13)
InChIKeyYUEPFPUBEDTMTC-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid (CID 658390) is 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid is CSc1sc(C(=O)O)c2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid?
The InChIKey is YUEPFPUBEDTMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S2/c1-14-10-7-5(3-2-4-6(7)11)8(15-10)9(12)13/h2-4H2,1H3,(H,12,13).
What are the key properties of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid?
3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 658390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).