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

C15H18O3S — CID 44580072

IUPAC(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO
InChIInChI=1S/C15H18O3S/c1-2-6-12-13(9-10-16)18-15(17)14(12)19-11-7-4-3-5-8-11/h2-5,7-8,12-14,16H,1,6,9-10H2/t12-,13-,14+/m1/s1
InChIKeyQOKIFEQZVKSGTI-MCIONIFRSA-N
MW278.37 g/mol
LogP2.65
Rot. Bonds6

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

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (PubChem CID 44580072) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
PubChem CID44580072
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO
InChIInChI=1S/C15H18O3S/c1-2-6-12-13(9-10-16)18-15(17)14(12)19-11-7-4-3-5-8-11/h2-5,7-8,12-14,16H,1,6,9-10H2/t12-,13-,14+/m1/s1
InChIKeyQOKIFEQZVKSGTI-MCIONIFRSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one (CID 44580072) is (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is C=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO.
What is the InChIKey of (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
The InChIKey is QOKIFEQZVKSGTI-MCIONIFRSA-N. The full InChI is InChI=1S/C15H18O3S/c1-2-6-12-13(9-10-16)18-15(17)14(12)19-11-7-4-3-5-8-11/h2-5,7-8,12-14,16H,1,6,9-10H2/t12-,13-,14+/m1/s1.
What are the key properties of (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one?
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one has a molecular weight of 278.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one is sourced from PubChem (CID 44580072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).