(2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane

C21H24O2S — CID 10759615

IUPAC(2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane
SMILESCCCC[C@@H]1O[C@@]1(/C=C/c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O2S/c1-3-4-10-20-21(23-20,16-15-18-8-6-5-7-9-18)24(22)19-13-11-17(2)12-14-19/h5-9,11-16,20H,3-4,10H2,1-2H3/b16-15+/t20-,21-,24-/m0/s1
InChIKeyYGPWXSALORZVJP-ANMDGRACSA-N
MW340.49 g/mol
LogP5.10
Rot. Bonds7

About (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane

(2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane (PubChem CID 10759615) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane.

Molecular Properties

Compound Name(2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane
PubChem CID10759615
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name(2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane
SMILESCCCC[C@@H]1O[C@@]1(/C=C/c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O2S/c1-3-4-10-20-21(23-20,16-15-18-8-6-5-7-9-18)24(22)19-13-11-17(2)12-14-19/h5-9,11-16,20H,3-4,10H2,1-2H3/b16-15+/t20-,21-,24-/m0/s1
InChIKeyYGPWXSALORZVJP-ANMDGRACSA-N
XLogP5.10
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.10
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,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane?
The IUPAC name of (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane (CID 10759615) is (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane.
What is the SMILES notation for (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane?
The canonical SMILES for (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane is CCCC[C@@H]1O[C@@]1(/C=C/c1ccccc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane?
The InChIKey is YGPWXSALORZVJP-ANMDGRACSA-N. The full InChI is InChI=1S/C21H24O2S/c1-3-4-10-20-21(23-20,16-15-18-8-6-5-7-9-18)24(22)19-13-11-17(2)12-14-19/h5-9,11-16,20H,3-4,10H2,1-2H3/b16-15+/t20-,21-,24-/m0/s1.
What are the key properties of (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane?
(2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane has a molecular weight of 340.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane is sourced from PubChem (CID 10759615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).