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

C11H13FO2S — CID 139053536

IUPAC(2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane
SMILESCc1ccc([S@@](=O)C[C@]2(CF)CO2)cc1
InChIInChI=1S/C11H13FO2S/c1-9-2-4-10(5-3-9)15(13)8-11(6-12)7-14-11/h2-5H,6-8H2,1H3/t11-,15-/m0/s1
InChIKeyBLJFABJHMJDWMH-NHYWBVRUSA-N
MW228.29 g/mol
LogP1.84
Rot. Bonds4

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

(2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane (PubChem CID 139053536) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane
PubChem CID139053536
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name(2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane
SMILESCc1ccc([S@@](=O)C[C@]2(CF)CO2)cc1
InChIInChI=1S/C11H13FO2S/c1-9-2-4-10(5-3-9)15(13)8-11(6-12)7-14-11/h2-5H,6-8H2,1H3/t11-,15-/m0/s1
InChIKeyBLJFABJHMJDWMH-NHYWBVRUSA-N
XLogP1.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane?
The IUPAC name of (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane (CID 139053536) is (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane.
What is the SMILES notation for (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane?
The canonical SMILES for (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane is Cc1ccc([S@@](=O)C[C@]2(CF)CO2)cc1.
What is the InChIKey of (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane?
The InChIKey is BLJFABJHMJDWMH-NHYWBVRUSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-9-2-4-10(5-3-9)15(13)8-11(6-12)7-14-11/h2-5H,6-8H2,1H3/t11-,15-/m0/s1.
What are the key properties of (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane?
(2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane has a molecular weight of 228.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(fluoromethyl)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxirane is sourced from PubChem (CID 139053536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).