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

C7H10O2S — CID 141155495

IUPACmethyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=CCSC1C
InChIInChI=1S/C7H10O2S/c1-5-6(3-4-10-5)7(8)9-2/h3,5H,4H2,1-2H3
InChIKeyJDJVDXZPGQGMHB-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.22
Rot. Bonds1

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

methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 141155495) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
PubChem CID141155495
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Namemethyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=CCSC1C
InChIInChI=1S/C7H10O2S/c1-5-6(3-4-10-5)7(8)9-2/h3,5H,4H2,1-2H3
InChIKeyJDJVDXZPGQGMHB-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

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Related Compounds

3-methoxy-2-methyl-2,5-dihydrothiophene
CID 130205381
methyl 5-methoxy-2-methyl-2,5-dihydrofuran-3-carboxylate
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methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
CID 13152938
methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
CID 123495961
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
CID 102276542
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 130281891
methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082
methyl 3-propylcyclopropene-1-carboxylate
CID 23457985
methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
CID 118018354
dimethyl (1R)-4-fluorocyclopent-2-ene-1,2-dicarboxylate
CID 135226188

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate (CID 141155495) is methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate is COC(=O)C1=CCSC1C.
What is the InChIKey of methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is JDJVDXZPGQGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-5-6(3-4-10-5)7(8)9-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate?
methyl 2-methyl-2,5-dihydrothiophene-3-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 2-methyl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 141155495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).