Benzo[b]thiophene-3-acetic acid, 5-methyl-, methyl ester

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Basic information

CAS: 118743-12-7
Standard SMILES: COC(=O)Cc1csc2ccc(C)cc12
InChIKey: ZXKVFSLMPZWEKJ-UHFFFAOYSA-N
Molecular formula: C12H12O2S
Average molar mass: 220.29 g/mol
Monoisotopic mass: 220.05580079

Names & identifiers

Preferred name: Benzo[b]thiophene-3-acetic acid, 5-methyl-, methyl ester
IUPAC: methyl 2-(5-methyl-1-benzothiophen-3-yl)acetate

Names & synonyms

Benzo[b]thiophene-3-acetic acid, 5-methyl-, methyl ester118743-12-7methyl 2-(5-methyl-1-benzothiophen-3-yl)acetateMaybridge3_004329SCHEMBL9314600DTXSID20384975ZXKVFSLMPZWEKJ-UHFFFAOYSA-NHMS1443E17CCG-251691IDI1_015716methyl 5-methyl-3-benzo[b]thienylacetateMethyl (5-methyl-1-benzothiophen-3-yl)acetate

Database identifiers

CAS: 118743-12-7
PubChem CID: 2824092
DTXSID: DTXSID20384975

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 242

Related reactions

2 records

New reaction record

HRID 102959As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1492925As reactantuspto-grants-1994_12

Compound notes

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