2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane

C20H24O2S — CID 13353105

IUPAC2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane
SMILESCCCCCCC1(S(=O)c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C20H24O2S/c1-2-3-4-11-16-20(23(21)18-14-9-6-10-15-18)19(22-20)17-12-7-5-8-13-17/h5-10,12-15,19H,2-4,11,16H2,1H3
InChIKeyFULIQWXUCYXRJT-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.23
Rot. Bonds8

About 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane

2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane (PubChem CID 13353105) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane.

Molecular Properties

Compound Name2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane
PubChem CID13353105
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane
SMILESCCCCCCC1(S(=O)c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C20H24O2S/c1-2-3-4-11-16-20(23(21)18-14-9-6-10-15-18)19(22-20)17-12-7-5-8-13-17/h5-10,12-15,19H,2-4,11,16H2,1H3
InChIKeyFULIQWXUCYXRJT-UHFFFAOYSA-N
XLogP5.23
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane?
The IUPAC name of 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane (CID 13353105) is 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane.
What is the SMILES notation for 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane?
The canonical SMILES for 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane is CCCCCCC1(S(=O)c2ccccc2)OC1c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane?
The InChIKey is FULIQWXUCYXRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-2-3-4-11-16-20(23(21)18-14-9-6-10-15-18)19(22-20)17-12-7-5-8-13-17/h5-10,12-15,19H,2-4,11,16H2,1H3.
What are the key properties of 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane?
2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane has a molecular weight of 328.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-2-hexyl-3-phenyloxirane is sourced from PubChem (CID 13353105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).