(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one

C13H16O3S — CID 139091578

IUPAC(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@H]1O
InChIInChI=1S/C13H16O3S/c1-8(2)11-10(14)12(13(15)16-11)17-9-6-4-3-5-7-9/h3-8,10-12,14H,1-2H3/t10-,11+,12-/m0/s1
InChIKeyIWXQRWVCLBEWJM-TUAOUCFPSA-N
MW252.33 g/mol
LogP2.09
Rot. Bonds3

About (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one

(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one (PubChem CID 139091578) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
PubChem CID139091578
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@H]1O
InChIInChI=1S/C13H16O3S/c1-8(2)11-10(14)12(13(15)16-11)17-9-6-4-3-5-7-9/h3-8,10-12,14H,1-2H3/t10-,11+,12-/m0/s1
InChIKeyIWXQRWVCLBEWJM-TUAOUCFPSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
CID 46930653
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one (CID 139091578) is (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one is CC(C)[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one?
The InChIKey is IWXQRWVCLBEWJM-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H16O3S/c1-8(2)11-10(14)12(13(15)16-11)17-9-6-4-3-5-7-9/h3-8,10-12,14H,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one?
(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 139091578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).