2-methyl-2,5-dihydrothiophene 1,1-dioxide

C5H8O2S — CID 22330

IUPAC2-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1C=CCS1(=O)=O
InChIInChI=1S/C5H8O2S/c1-5-3-2-4-8(5,6)7/h2-3,5H,4H2,1H3
InChIKeyGQKSMJWYXJEVRA-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.36
Rot. Bonds

About 2-methyl-2,5-dihydrothiophene 1,1-dioxide

2-methyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 22330) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-methyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID22330
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1C=CCS1(=O)=O
InChIInChI=1S/C5H8O2S/c1-5-3-2-4-8(5,6)7/h2-3,5H,4H2,1H3
InChIKeyGQKSMJWYXJEVRA-UHFFFAOYSA-N
XLogP0.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2,5-dihydrothiophene 1,1-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

Thiophene, 2,5-dihydro-2,4-dimethyl-, 1,1-dioxide
CID 24839
3-Ethyl-2,5-dihydrothiophene 1,1-dioxide
CID 2724015
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
Thiophene, 2,3-dihydro-5-methyl-, 1,1-dioxide
CID 12266072
5-Isopropenyl-2,3-dihydrothiophene 1,1-dioxide
CID 14362067
Ethyl trans-but-2-enyl sulfone
CID 88206665
(3S)-3-[(2S)-but-3-en-2-yl]sulfonylbut-1-ene
CID 101805027
2-Hexenyl methyl sulfone
CID 129668047
Vinyl sulfolene
CID 129845775
Thiacyclohex-3-ene, 1,1-dioxide
CID 140143

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-methyl-2,5-dihydrothiophene 1,1-dioxide (CID 22330) is 2-methyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-methyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-methyl-2,5-dihydrothiophene 1,1-dioxide is CC1C=CCS1(=O)=O.
What is the InChIKey of 2-methyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is GQKSMJWYXJEVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5-3-2-4-8(5,6)7/h2-3,5H,4H2,1H3.
What are the key properties of 2-methyl-2,5-dihydrothiophene 1,1-dioxide?
2-methyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 132.18 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 22330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).