2-[(2-bromophenyl)sulfanylmethyl]oxirane

C9H9BrOS — CID 43167506

IUPAC2-[(2-bromophenyl)sulfanylmethyl]oxirane
SMILESBrc1ccccc1SCC1CO1
InChIInChI=1S/C9H9BrOS/c10-8-3-1-2-4-9(8)12-6-7-5-11-7/h1-4,7H,5-6H2
InChIKeySXLQKEAFTAIJRS-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.94
Rot. Bonds3

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

2-[(2-bromophenyl)sulfanylmethyl]oxirane (PubChem CID 43167506) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]oxirane
PubChem CID43167506
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]oxirane
SMILESBrc1ccccc1SCC1CO1
InChIInChI=1S/C9H9BrOS/c10-8-3-1-2-4-9(8)12-6-7-5-11-7/h1-4,7H,5-6H2
InChIKeySXLQKEAFTAIJRS-UHFFFAOYSA-N
XLogP2.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 52.94
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]oxirane?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]oxirane (CID 43167506) is 2-[(2-bromophenyl)sulfanylmethyl]oxirane.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]oxirane?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]oxirane is Brc1ccccc1SCC1CO1.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]oxirane?
The InChIKey is SXLQKEAFTAIJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c10-8-3-1-2-4-9(8)12-6-7-5-11-7/h1-4,7H,5-6H2.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]oxirane?
2-[(2-bromophenyl)sulfanylmethyl]oxirane has a molecular weight of 245.14 g/mol, XLogP of 2.94, 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]oxirane is sourced from PubChem (CID 43167506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).