2-pent-1-en-3-ylsulfonylethanol

C7H14O3S — CID 89166175

IUPAC2-pent-1-en-3-ylsulfonylethanol
SMILESC=CC(CC)S(=O)(=O)CCO
InChIInChI=1S/C7H14O3S/c1-3-7(4-2)11(9,10)6-5-8/h3,7-8H,1,4-6H2,2H3
InChIKeyTWCQDPWJDSXMCJ-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.36
Rot. Bonds5

About 2-pent-1-en-3-ylsulfonylethanol

2-pent-1-en-3-ylsulfonylethanol (PubChem CID 89166175) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-pent-1-en-3-ylsulfonylethanol.

Molecular Properties

Compound Name2-pent-1-en-3-ylsulfonylethanol
PubChem CID89166175
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-pent-1-en-3-ylsulfonylethanol
SMILESC=CC(CC)S(=O)(=O)CCO
InChIInChI=1S/C7H14O3S/c1-3-7(4-2)11(9,10)6-5-8/h3,7-8H,1,4-6H2,2H3
InChIKeyTWCQDPWJDSXMCJ-UHFFFAOYSA-N
XLogP0.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-pent-1-en-3-ylsulfonylethanol 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 2-pent-1-en-3-ylsulfonylethanol?
The IUPAC name of 2-pent-1-en-3-ylsulfonylethanol (CID 89166175) is 2-pent-1-en-3-ylsulfonylethanol.
What is the SMILES notation for 2-pent-1-en-3-ylsulfonylethanol?
The canonical SMILES for 2-pent-1-en-3-ylsulfonylethanol is C=CC(CC)S(=O)(=O)CCO.
What is the InChIKey of 2-pent-1-en-3-ylsulfonylethanol?
The InChIKey is TWCQDPWJDSXMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-7(4-2)11(9,10)6-5-8/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 2-pent-1-en-3-ylsulfonylethanol?
2-pent-1-en-3-ylsulfonylethanol has a molecular weight of 178.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-1-en-3-ylsulfonylethanol is sourced from PubChem (CID 89166175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).