(2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane

C15H14O2S — CID 102030626

IUPAC(2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane
SMILES[2H][C@]1(c2ccccc2S(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C15H14O2S/c1-11-6-8-12(9-7-11)18(16)15-5-3-2-4-13(15)14-10-17-14/h2-9,14H,10H2,1H3/t14-,18?/m1/s1/i14D
InChIKeyKWCSZNJQEXLRKI-FTJIUOHFSA-N
MW259.35 g/mol
LogP3.23
Rot. Bonds3

About (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane

(2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane (PubChem CID 102030626) has the molecular formula C15H14O2S and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane.

Molecular Properties

Compound Name(2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane
PubChem CID102030626
Molecular FormulaC15H14O2S
Molecular Weight259.35 g/mol
Exact Mass259.08
IUPAC Name(2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane
SMILES[2H][C@]1(c2ccccc2S(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C15H14O2S/c1-11-6-8-12(9-7-11)18(16)15-5-3-2-4-13(15)14-10-17-14/h2-9,14H,10H2,1H3/t14-,18?/m1/s1/i14D
InChIKeyKWCSZNJQEXLRKI-FTJIUOHFSA-N
XLogP3.23
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.23
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 (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane?
The IUPAC name of (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane (CID 102030626) is (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane.
What is the SMILES notation for (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane?
The canonical SMILES for (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane is [2H][C@]1(c2ccccc2S(=O)c2ccc(C)cc2)CO1.
What is the InChIKey of (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane?
The InChIKey is KWCSZNJQEXLRKI-FTJIUOHFSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11-6-8-12(9-7-11)18(16)15-5-3-2-4-13(15)14-10-17-14/h2-9,14H,10H2,1H3/t14-,18?/m1/s1/i14D.
What are the key properties of (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane?
(2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane has a molecular weight of 259.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane is sourced from PubChem (CID 102030626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).