methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate

C7H10O2S — CID 13152938

IUPACmethyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
SMILESCOC(=O)C1SCC=C1C
InChIInChI=1S/C7H10O2S/c1-5-3-4-10-6(5)7(8)9-2/h3,6H,4H2,1-2H3
InChIKeyZWFHUYPRCNAUQU-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.22
Rot. Bonds1

About methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate

methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate (PubChem CID 13152938) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
PubChem CID13152938
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Namemethyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
SMILESCOC(=O)C1SCC=C1C
InChIInChI=1S/C7H10O2S/c1-5-3-4-10-6(5)7(8)9-2/h3,6H,4H2,1-2H3
InChIKeyZWFHUYPRCNAUQU-UHFFFAOYSA-N
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.22
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 3-methyl-2,5-dihydrothiophene-2-carboxylate?
The IUPAC name of methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate (CID 13152938) is methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate is COC(=O)C1SCC=C1C.
What is the InChIKey of methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate?
The InChIKey is ZWFHUYPRCNAUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-5-3-4-10-6(5)7(8)9-2/h3,6H,4H2,1-2H3.
What are the key properties of methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate?
methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate has a molecular weight of 158.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 13152938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).