(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one

C14H16O3S — CID 24795590

IUPAC(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(C[C@H]2CO2)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O3S/c1-10-7-14(13(15)17-10,8-11-9-16-11)18-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3/t10-,11-,14?/m0/s1
InChIKeySUOVYDIIFKVOCW-RFMBEDMFSA-N
MW264.35 g/mol
LogP2.64
Rot. Bonds4

About (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one

(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one (PubChem CID 24795590) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
PubChem CID24795590
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(C[C@H]2CO2)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O3S/c1-10-7-14(13(15)17-10,8-11-9-16-11)18-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3/t10-,11-,14?/m0/s1
InChIKeySUOVYDIIFKVOCW-RFMBEDMFSA-N
XLogP2.64
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
CID 132534599
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 73054696
[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate
CID 11094090
(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one
CID 11344999
(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706401
benzyl-dimethyl-(1-phenylsulfanylcyclopropyl)silane
CID 15262973
5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one
CID 13145915
1,1'-biphenyl;2-methyloxirane
CID 87315109
(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 25222343
ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 90367073
4-methyl-3,3-diphenyloxetan-2-one
CID 87128562
3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one
CID 25213199

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one (CID 24795590) is (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one is C[C@H]1CC(C[C@H]2CO2)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is SUOVYDIIFKVOCW-RFMBEDMFSA-N. The full InChI is InChI=1S/C14H16O3S/c1-10-7-14(13(15)17-10,8-11-9-16-11)18-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3/t10-,11-,14?/m0/s1.
What are the key properties of (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
(5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[[(2S)-oxiran-2-yl]methyl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 24795590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).