2-(phenylsulfanylmethyl)oxirane

C9H10OS — CID 11094998

IUPAC2-(phenylsulfanylmethyl)oxirane
SMILESc1ccc(SCC2CO2)cc1
InChIInChI=1S/C9H10OS/c1-2-4-9(5-3-1)11-7-8-6-10-8/h1-5,8H,6-7H2
InChIKeyMYBWNWNBXBBZKW-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.18
Rot. Bonds3

About 2-(phenylsulfanylmethyl)oxirane

2-(phenylsulfanylmethyl)oxirane (PubChem CID 11094998) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)oxirane
PubChem CID11094998
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name2-(phenylsulfanylmethyl)oxirane
SMILESc1ccc(SCC2CO2)cc1
InChIInChI=1S/C9H10OS/c1-2-4-9(5-3-1)11-7-8-6-10-8/h1-5,8H,6-7H2
InChIKeyMYBWNWNBXBBZKW-UHFFFAOYSA-N
XLogP2.18
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.18
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-(phenylsulfanylmethyl)oxirane?
The IUPAC name of 2-(phenylsulfanylmethyl)oxirane (CID 11094998) is 2-(phenylsulfanylmethyl)oxirane.
What is the SMILES notation for 2-(phenylsulfanylmethyl)oxirane?
The canonical SMILES for 2-(phenylsulfanylmethyl)oxirane is c1ccc(SCC2CO2)cc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)oxirane?
The InChIKey is MYBWNWNBXBBZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-2-4-9(5-3-1)11-7-8-6-10-8/h1-5,8H,6-7H2.
What are the key properties of 2-(phenylsulfanylmethyl)oxirane?
2-(phenylsulfanylmethyl)oxirane has a molecular weight of 166.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)oxirane is sourced from PubChem (CID 11094998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).