(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one

C11H12O3S — CID 139091577

IUPAC(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@H]1O
InChIInChI=1S/C11H12O3S/c1-7-9(12)10(11(13)14-7)15-8-5-3-2-4-6-8/h2-7,9-10,12H,1H3/t7-,9+,10+/m1/s1
InChIKeyJLQUNNZFCXUFMM-JEZHCXPESA-N
MW224.28 g/mol
LogP1.45
Rot. Bonds2

About (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one

(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 139091577) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID139091577
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@H]1O
InChIInChI=1S/C11H12O3S/c1-7-9(12)10(11(13)14-7)15-8-5-3-2-4-6-8/h2-7,9-10,12H,1H3/t7-,9+,10+/m1/s1
InChIKeyJLQUNNZFCXUFMM-JEZHCXPESA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.45
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
(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
(2-Hydroxy-3-phenylsulfanylpropyl) acetate
CID 13777299
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
[2-[(2-Fluorophenyl)sulfanylmethyl]oxolan-3-yl] acetate
CID 17906745
5-(4-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22062675
4-(4-Fluorophenyl)sulfanyl-3-hydroxybutanoic acid
CID 22141964
5-(3-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22646098
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
(3S)-4-[(4-Fluorophenyl)thio]-3-hydroxybutanoic acid
CID 66680042

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one (CID 139091577) is (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is JLQUNNZFCXUFMM-JEZHCXPESA-N. The full InChI is InChI=1S/C11H12O3S/c1-7-9(12)10(11(13)14-7)15-8-5-3-2-4-6-8/h2-7,9-10,12H,1H3/t7-,9+,10+/m1/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one?
(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 224.28 g/mol, XLogP of 1.45, 2 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-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 139091577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).