3-methylidene-1-methylsulfonylpent-4-en-2-ol

C7H12O3S — CID 142922321

IUPAC3-methylidene-1-methylsulfonylpent-4-en-2-ol
SMILESC=CC(=C)C(O)CS(C)(=O)=O
InChIInChI=1S/C7H12O3S/c1-4-6(2)7(8)5-11(3,9)10/h4,7-8H,1-2,5H2,3H3
InChIKeyPNKVDCFCAXDSOW-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.13
Rot. Bonds4

About 3-methylidene-1-methylsulfonylpent-4-en-2-ol

3-methylidene-1-methylsulfonylpent-4-en-2-ol (PubChem CID 142922321) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-methylidene-1-methylsulfonylpent-4-en-2-ol.

Molecular Properties

Compound Name3-methylidene-1-methylsulfonylpent-4-en-2-ol
PubChem CID142922321
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-methylidene-1-methylsulfonylpent-4-en-2-ol
SMILESC=CC(=C)C(O)CS(C)(=O)=O
InChIInChI=1S/C7H12O3S/c1-4-6(2)7(8)5-11(3,9)10/h4,7-8H,1-2,5H2,3H3
InChIKeyPNKVDCFCAXDSOW-UHFFFAOYSA-N
XLogP0.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylidene-1-methylsulfonylpent-4-en-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-methylsulfonylpent-4-en-2-ol?
The IUPAC name of 3-methylidene-1-methylsulfonylpent-4-en-2-ol (CID 142922321) is 3-methylidene-1-methylsulfonylpent-4-en-2-ol.
What is the SMILES notation for 3-methylidene-1-methylsulfonylpent-4-en-2-ol?
The canonical SMILES for 3-methylidene-1-methylsulfonylpent-4-en-2-ol is C=CC(=C)C(O)CS(C)(=O)=O.
What is the InChIKey of 3-methylidene-1-methylsulfonylpent-4-en-2-ol?
The InChIKey is PNKVDCFCAXDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-6(2)7(8)5-11(3,9)10/h4,7-8H,1-2,5H2,3H3.
What are the key properties of 3-methylidene-1-methylsulfonylpent-4-en-2-ol?
3-methylidene-1-methylsulfonylpent-4-en-2-ol has a molecular weight of 176.24 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-methylsulfonylpent-4-en-2-ol is sourced from PubChem (CID 142922321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).