(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one

C12H14O2S — CID 95154271

IUPAC(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](SCc2ccccc2)C(=O)O1
InChIInChI=1S/C12H14O2S/c1-9-7-11(12(13)14-9)15-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyOADPXXKPBOQIBJ-KOLCDFICSA-N
MW222.31 g/mol
LogP2.62
Rot. Bonds3

About (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one

(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one (PubChem CID 95154271) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
PubChem CID95154271
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](SCc2ccccc2)C(=O)O1
InChIInChI=1S/C12H14O2S/c1-9-7-11(12(13)14-9)15-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyOADPXXKPBOQIBJ-KOLCDFICSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-5-methyl-3-methylsulfanyloxolan-2-one
CID 10877260
(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one
CID 94732848
(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
CID 9451345
(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399379
(3R,5R)-5-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]oxolan-2-one
CID 40973258
(3R,5R)-3-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399365
(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one
CID 40720178
(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 41042328
(5-methyl-2-oxooxolan-3-yl) 2-phenylacetate
CID 55377308
(3S,5S)-3-[2-[di(propan-2-yl)amino]ethylsulfanyl]-5-methyloxolan-2-one
CID 97248224
(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one
CID 41321095
(7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene
CID 144995994

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one (CID 95154271) is (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one is C[C@@H]1C[C@H](SCc2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
The InChIKey is OADPXXKPBOQIBJ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-7-11(12(13)14-9)15-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one?
(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one has a molecular weight of 222.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 95154271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).