2-[(4-bromophenyl)sulfinylmethyl]oxirane

C9H9BrO2S — CID 115474745

IUPAC2-[(4-bromophenyl)sulfinylmethyl]oxirane
SMILESO=S(CC1CO1)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2S/c10-7-1-3-9(4-2-7)13(11)6-8-5-12-8/h1-4,8H,5-6H2
InChIKeyKSUUBWFBEKYAKF-UHFFFAOYSA-N
MW261.14 g/mol
LogP1.96
Rot. Bonds3

About 2-[(4-bromophenyl)sulfinylmethyl]oxirane

2-[(4-bromophenyl)sulfinylmethyl]oxirane (PubChem CID 115474745) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfinylmethyl]oxirane.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfinylmethyl]oxirane
PubChem CID115474745
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name2-[(4-bromophenyl)sulfinylmethyl]oxirane
SMILESO=S(CC1CO1)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2S/c10-7-1-3-9(4-2-7)13(11)6-8-5-12-8/h1-4,8H,5-6H2
InChIKeyKSUUBWFBEKYAKF-UHFFFAOYSA-N
XLogP1.96
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenyl)sulfinylmethyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfinylmethyl]oxirane?
The IUPAC name of 2-[(4-bromophenyl)sulfinylmethyl]oxirane (CID 115474745) is 2-[(4-bromophenyl)sulfinylmethyl]oxirane.
What is the SMILES notation for 2-[(4-bromophenyl)sulfinylmethyl]oxirane?
The canonical SMILES for 2-[(4-bromophenyl)sulfinylmethyl]oxirane is O=S(CC1CO1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfinylmethyl]oxirane?
The InChIKey is KSUUBWFBEKYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-7-1-3-9(4-2-7)13(11)6-8-5-12-8/h1-4,8H,5-6H2.
What are the key properties of 2-[(4-bromophenyl)sulfinylmethyl]oxirane?
2-[(4-bromophenyl)sulfinylmethyl]oxirane has a molecular weight of 261.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfinylmethyl]oxirane is sourced from PubChem (CID 115474745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).