(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one

C17H20O2S — CID 44580075

IUPAC(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC=C
InChIInChI=1S/C17H20O2S/c1-3-5-12-15-14(9-4-2)16(17(18)19-15)20-13-10-7-6-8-11-13/h3-4,6-8,10-11,14-16H,1-2,5,9,12H2/t14-,15-,16+/m1/s1
InChIKeyUWWYEZLWEIKVQB-OAGGEKHMSA-N
MW288.41 g/mol
LogP4.23
Rot. Bonds7

About (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (PubChem CID 44580075) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
PubChem CID44580075
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC=C
InChIInChI=1S/C17H20O2S/c1-3-5-12-15-14(9-4-2)16(17(18)19-15)20-13-10-7-6-8-11-13/h3-4,6-8,10-11,14-16H,1-2,5,9,12H2/t14-,15-,16+/m1/s1
InChIKeyUWWYEZLWEIKVQB-OAGGEKHMSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one 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 (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (CID 44580075) is (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is C=CCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC=C.
What is the InChIKey of (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The InChIKey is UWWYEZLWEIKVQB-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H20O2S/c1-3-5-12-15-14(9-4-2)16(17(18)19-15)20-13-10-7-6-8-11-13/h3-4,6-8,10-11,14-16H,1-2,5,9,12H2/t14-,15-,16+/m1/s1.
What are the key properties of (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one has a molecular weight of 288.41 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is sourced from PubChem (CID 44580075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).