(3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one

C11H11FO2S — CID 95159541

IUPAC(3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2ccccc2F)C(=O)O1
InChIInChI=1S/C11H11FO2S/c1-7-6-10(11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3/t7-,10+/m1/s1
InChIKeyBXCWIZOFEGMQNH-XCBNKYQSSA-N
MW226.27 g/mol
LogP2.62
Rot. Bonds2

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

(3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one (PubChem CID 95159541) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one
PubChem CID95159541
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name(3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2ccccc2F)C(=O)O1
InChIInChI=1S/C11H11FO2S/c1-7-6-10(11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3/t7-,10+/m1/s1
InChIKeyBXCWIZOFEGMQNH-XCBNKYQSSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl-4-(phenylthio)butanoate
CID 12718409
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623
Ethyl 2-(4-fluorophenylthio)acetate
CID 271497
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one (CID 95159541) is (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one is C[C@@H]1C[C@H](Sc2ccccc2F)C(=O)O1.
What is the InChIKey of (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one?
The InChIKey is BXCWIZOFEGMQNH-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H11FO2S/c1-7-6-10(11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3/t7-,10+/m1/s1.
What are the key properties of (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one?
(3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one has a molecular weight of 226.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(2-fluorophenyl)sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 95159541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).