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

C15H20O3S — CID 44580774

IUPAC(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO
InChIInChI=1S/C15H20O3S/c1-2-6-13-12(9-10-16)14(15(17)18-13)19-11-7-4-3-5-8-11/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyDRBXULBAIXTMCP-MCIONIFRSA-N
MW280.39 g/mol
LogP2.87
Rot. Bonds6

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

(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one (PubChem CID 44580774) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
PubChem CID44580774
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO
InChIInChI=1S/C15H20O3S/c1-2-6-13-12(9-10-16)14(15(17)18-13)19-11-7-4-3-5-8-11/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyDRBXULBAIXTMCP-MCIONIFRSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one (CID 44580774) is (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one is CCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CCO.
What is the InChIKey of (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one?
The InChIKey is DRBXULBAIXTMCP-MCIONIFRSA-N. The full InChI is InChI=1S/C15H20O3S/c1-2-6-13-12(9-10-16)14(15(17)18-13)19-11-7-4-3-5-8-11/h3-5,7-8,12-14,16H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one?
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one has a molecular weight of 280.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one is sourced from PubChem (CID 44580774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).