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

C16H20O3S — CID 44580073

IUPAC(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCCO
InChIInChI=1S/C16H20O3S/c1-2-7-13-14(10-6-11-17)19-16(18)15(13)20-12-8-4-3-5-9-12/h2-5,8-9,13-15,17H,1,6-7,10-11H2/t13-,14-,15+/m1/s1
InChIKeyCNCYSQJESGRMOK-KFWWJZLASA-N
MW292.40 g/mol
LogP3.04
Rot. Bonds7

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

(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (PubChem CID 44580073) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
PubChem CID44580073
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCCO
InChIInChI=1S/C16H20O3S/c1-2-7-13-14(10-6-11-17)19-16(18)15(13)20-12-8-4-3-5-9-12/h2-5,8-9,13-15,17H,1,6-7,10-11H2/t13-,14-,15+/m1/s1
InChIKeyCNCYSQJESGRMOK-KFWWJZLASA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-5-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (CID 44580073) is (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is C=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCCO.
What is the InChIKey of (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The InChIKey is CNCYSQJESGRMOK-KFWWJZLASA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-7-13-14(10-6-11-17)19-16(18)15(13)20-12-8-4-3-5-9-12/h2-5,8-9,13-15,17H,1,6-7,10-11H2/t13-,14-,15+/m1/s1.
What are the key properties of (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one has a molecular weight of 292.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is sourced from PubChem (CID 44580073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).