2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane

C10H11BrOS — CID 66336590

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane
SMILESCC1(CSc2ccccc2Br)CO1
InChIInChI=1S/C10H11BrOS/c1-10(6-12-10)7-13-9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3
InChIKeyLCDZSJBQMISAOH-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.33
Rot. Bonds3

About 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane

2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane (PubChem CID 66336590) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane
PubChem CID66336590
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane
SMILESCC1(CSc2ccccc2Br)CO1
InChIInChI=1S/C10H11BrOS/c1-10(6-12-10)7-13-9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3
InChIKeyLCDZSJBQMISAOH-UHFFFAOYSA-N
XLogP3.33
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.33
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-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane (CID 66336590) is 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane is CC1(CSc2ccccc2Br)CO1.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane?
The InChIKey is LCDZSJBQMISAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-10(6-12-10)7-13-9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane?
2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane has a molecular weight of 259.17 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane is sourced from PubChem (CID 66336590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).