3-ethenylthiane 1,1-dioxide

C7H12O2S — CID 170415811

IUPAC3-ethenylthiane 1,1-dioxide
SMILESC=CC1CCCS(=O)(=O)C1
InChIInChI=1S/C7H12O2S/c1-2-7-4-3-5-10(8,9)6-7/h2,7H,1,3-6H2
InChIKeyJRMMWTKBVPYOKO-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.00
Rot. Bonds1

About 3-ethenylthiane 1,1-dioxide

3-ethenylthiane 1,1-dioxide (PubChem CID 170415811) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-ethenylthiane 1,1-dioxide.

Molecular Properties

Compound Name3-ethenylthiane 1,1-dioxide
PubChem CID170415811
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-ethenylthiane 1,1-dioxide
SMILESC=CC1CCCS(=O)(=O)C1
InChIInChI=1S/C7H12O2S/c1-2-7-4-3-5-10(8,9)6-7/h2,7H,1,3-6H2
InChIKeyJRMMWTKBVPYOKO-UHFFFAOYSA-N
XLogP1.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethenylthiane 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

3-Ethenyl-1lambda6-thiolane-1,1-dione
CID 90355228
2-Methylidenethiane 1,1-dioxide
CID 10057630
4-methyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 67988698
3-Prop-2-enylthiolane 1,1-dioxide
CID 70441335
4-Ethenylthiane 1,1-dioxide
CID 89424204
4-Ethenylthiane 1-oxide
CID 118203187
3-Methyl-5-methylsulfonylpent-1-ene
CID 123777962
2,4-Bis(ethenyl)thiolane 1,1-dioxide
CID 137373403
(3R)-3-ethenylthiolane 1,1-dioxide
CID 164120597
3-Methylidenethiane 1,1-dioxide
CID 64664055
3,5-Dimethylidenethiane 1,1-dioxide
CID 86205641
(E)-3-(thian-3-yl)prop-2-ene-1-sulfonyl chloride
CID 115044012

Frequently Asked Questions

What is the IUPAC name of 3-ethenylthiane 1,1-dioxide?
The IUPAC name of 3-ethenylthiane 1,1-dioxide (CID 170415811) is 3-ethenylthiane 1,1-dioxide.
What is the SMILES notation for 3-ethenylthiane 1,1-dioxide?
The canonical SMILES for 3-ethenylthiane 1,1-dioxide is C=CC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-ethenylthiane 1,1-dioxide?
The InChIKey is JRMMWTKBVPYOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-2-7-4-3-5-10(8,9)6-7/h2,7H,1,3-6H2.
What are the key properties of 3-ethenylthiane 1,1-dioxide?
3-ethenylthiane 1,1-dioxide has a molecular weight of 160.24 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylthiane 1,1-dioxide is sourced from PubChem (CID 170415811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).