(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane

C17H17FO2S — CID 102439588

IUPAC(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
SMILESCc1ccc(S(=O)[C@@H](c2ccccc2)[C@@]2(CF)CO2)cc1
InChIInChI=1S/C17H17FO2S/c1-13-7-9-15(10-8-13)21(19)16(17(11-18)12-20-17)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,17+,21?/m0/s1
InChIKeyIUTBXOAMSINLBT-NXRUOVBSSA-N
MW304.39 g/mol
LogP3.58
Rot. Bonds5

About (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane

(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane (PubChem CID 102439588) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
PubChem CID102439588
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Name(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
SMILESCc1ccc(S(=O)[C@@H](c2ccccc2)[C@@]2(CF)CO2)cc1
InChIInChI=1S/C17H17FO2S/c1-13-7-9-15(10-8-13)21(19)16(17(11-18)12-20-17)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,17+,21?/m0/s1
InChIKeyIUTBXOAMSINLBT-NXRUOVBSSA-N
XLogP3.58
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane
CID 134928053
(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane
CID 134928163
(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane
CID 134929025
(2R)-2-(2-fluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane
CID 134992935
(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135060806
(1S,2S)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135061281
(1S,2R)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061282
(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061759
(1S,2R)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061760
(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061871
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715
(2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane
CID 139053536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane?
The IUPAC name of (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane (CID 102439588) is (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane.
What is the SMILES notation for (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane?
The canonical SMILES for (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane is Cc1ccc(S(=O)[C@@H](c2ccccc2)[C@@]2(CF)CO2)cc1.
What is the InChIKey of (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane?
The InChIKey is IUTBXOAMSINLBT-NXRUOVBSSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-13-7-9-15(10-8-13)21(19)16(17(11-18)12-20-17)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,17+,21?/m0/s1.
What are the key properties of (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane?
(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane has a molecular weight of 304.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane is sourced from PubChem (CID 102439588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).