2-(benzenesulfinylmethyl)oxirane

C9H10O2S — CID 545144

IUPAC2-(benzenesulfinylmethyl)oxirane
SMILESO=S(CC1CO1)c1ccccc1
InChIInChI=1S/C9H10O2S/c10-12(7-8-6-11-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyXJGHUDJAFXYWAS-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.19
Rot. Bonds3

About 2-(benzenesulfinylmethyl)oxirane

2-(benzenesulfinylmethyl)oxirane (PubChem CID 545144) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)oxirane.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)oxirane
PubChem CID545144
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-(benzenesulfinylmethyl)oxirane
SMILESO=S(CC1CO1)c1ccccc1
InChIInChI=1S/C9H10O2S/c10-12(7-8-6-11-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyXJGHUDJAFXYWAS-UHFFFAOYSA-N
XLogP1.19
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.19
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 2-(benzenesulfinylmethyl)oxirane?
The IUPAC name of 2-(benzenesulfinylmethyl)oxirane (CID 545144) is 2-(benzenesulfinylmethyl)oxirane.
What is the SMILES notation for 2-(benzenesulfinylmethyl)oxirane?
The canonical SMILES for 2-(benzenesulfinylmethyl)oxirane is O=S(CC1CO1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinylmethyl)oxirane?
The InChIKey is XJGHUDJAFXYWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-12(7-8-6-11-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 2-(benzenesulfinylmethyl)oxirane?
2-(benzenesulfinylmethyl)oxirane has a molecular weight of 182.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)oxirane is sourced from PubChem (CID 545144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).