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

C13H15FO3S — CID 46930653

IUPAC(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1OC(=O)[C@H](Sc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C13H15FO3S/c1-7(2)11-10(15)12(13(16)17-11)18-9-5-3-8(14)4-6-9/h3-7,10-12,15H,1-2H3/t10-,11+,12-/m1/s1
InChIKeyXVBCPSPRCLJRGY-GRYCIOLGSA-N
MW270.32 g/mol
LogP2.23
Rot. Bonds3

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

(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one (PubChem CID 46930653) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
PubChem CID46930653
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1OC(=O)[C@H](Sc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C13H15FO3S/c1-7(2)11-10(15)12(13(16)17-11)18-9-5-3-8(14)4-6-9/h3-7,10-12,15H,1-2H3/t10-,11+,12-/m1/s1
InChIKeyXVBCPSPRCLJRGY-GRYCIOLGSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.23
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
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
Methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 69271989
3-(4-Fluorophenyl)sulfanyl-4-propyloxolan-2-one
CID 156225748
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
(3R,4S,5S)-3-(benzenesulfonylmethyl)-4-hydroxy-5-methyloxolan-2-one
CID 60143515
ethyl (2S,3S)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 134918361
(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one
CID 139091577
(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 139091578
(3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one
CID 139091581

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one (CID 46930653) is (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one is CC(C)[C@@H]1OC(=O)[C@H](Sc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one?
The InChIKey is XVBCPSPRCLJRGY-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-7(2)11-10(15)12(13(16)17-11)18-9-5-3-8(14)4-6-9/h3-7,10-12,15H,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one?
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one has a molecular weight of 270.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 46930653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).