methyl 2,3-dihydrothiophene-3-carboxylate

C6H8O2S — CID 13430677

IUPACmethyl 2,3-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1C=CSC1
InChIInChI=1S/C6H8O2S/c1-8-6(7)5-2-3-9-4-5/h2-3,5H,4H2,1H3
InChIKeyNOPJWZHKRKPPCY-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.04
Rot. Bonds1

About methyl 2,3-dihydrothiophene-3-carboxylate

methyl 2,3-dihydrothiophene-3-carboxylate (PubChem CID 13430677) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is methyl 2,3-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dihydrothiophene-3-carboxylate
PubChem CID13430677
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Namemethyl 2,3-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1C=CSC1
InChIInChI=1S/C6H8O2S/c1-8-6(7)5-2-3-9-4-5/h2-3,5H,4H2,1H3
InChIKeyNOPJWZHKRKPPCY-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,3-dihydrothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 2,3-dihydrothiophene-3-carboxylate (CID 13430677) is methyl 2,3-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 2,3-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 2,3-dihydrothiophene-3-carboxylate is COC(=O)C1C=CSC1.
What is the InChIKey of methyl 2,3-dihydrothiophene-3-carboxylate?
The InChIKey is NOPJWZHKRKPPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-8-6(7)5-2-3-9-4-5/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2,3-dihydrothiophene-3-carboxylate?
methyl 2,3-dihydrothiophene-3-carboxylate has a molecular weight of 144.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 13430677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).