methyl 2,3-dihydro-1-benzothiophene-3-carboxylate

C10H10O2S — CID 584922

IUPACmethyl 2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)C1CSc2ccccc21
InChIInChI=1S/C10H10O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3
InChIKeyWQSWAMIVBYEOJS-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.05
Rot. Bonds1

About methyl 2,3-dihydro-1-benzothiophene-3-carboxylate

methyl 2,3-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 584922) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 2,3-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dihydro-1-benzothiophene-3-carboxylate
PubChem CID584922
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Namemethyl 2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)C1CSc2ccccc21
InChIInChI=1S/C10H10O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3
InChIKeyWQSWAMIVBYEOJS-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2,3-dihydro-1-benzothiophene-3-carboxylate (CID 584922) is methyl 2,3-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2,3-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2,3-dihydro-1-benzothiophene-3-carboxylate is COC(=O)C1CSc2ccccc21.
What is the InChIKey of methyl 2,3-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is WQSWAMIVBYEOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3.
What are the key properties of methyl 2,3-dihydro-1-benzothiophene-3-carboxylate?
methyl 2,3-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 194.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 584922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).