methyl 2,5-dihydrothiophene-2-carboxylate

C6H8O2S — CID 13152937

IUPACmethyl 2,5-dihydrothiophene-2-carboxylate
SMILESCOC(=O)C1C=CCS1
InChIInChI=1S/C6H8O2S/c1-8-6(7)5-3-2-4-9-5/h2-3,5H,4H2,1H3
InChIKeyCGXSPVQDFYVYOP-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.83
Rot. Bonds1

About methyl 2,5-dihydrothiophene-2-carboxylate

methyl 2,5-dihydrothiophene-2-carboxylate (PubChem CID 13152937) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is methyl 2,5-dihydrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dihydrothiophene-2-carboxylate
PubChem CID13152937
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Namemethyl 2,5-dihydrothiophene-2-carboxylate
SMILESCOC(=O)C1C=CCS1
InChIInChI=1S/C6H8O2S/c1-8-6(7)5-3-2-4-9-5/h2-3,5H,4H2,1H3
InChIKeyCGXSPVQDFYVYOP-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dihydrothiophene-2-carboxylate?
The IUPAC name of methyl 2,5-dihydrothiophene-2-carboxylate (CID 13152937) is methyl 2,5-dihydrothiophene-2-carboxylate.
What is the SMILES notation for methyl 2,5-dihydrothiophene-2-carboxylate?
The canonical SMILES for methyl 2,5-dihydrothiophene-2-carboxylate is COC(=O)C1C=CCS1.
What is the InChIKey of methyl 2,5-dihydrothiophene-2-carboxylate?
The InChIKey is CGXSPVQDFYVYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-8-6(7)5-3-2-4-9-5/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2,5-dihydrothiophene-2-carboxylate?
methyl 2,5-dihydrothiophene-2-carboxylate has a molecular weight of 144.19 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 13152937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).