2-(4-ethylsulfanylphenyl)-2-methyloxirane

C11H14OS — CID 82469117

IUPAC2-(4-ethylsulfanylphenyl)-2-methyloxirane
SMILESCCSc1ccc(C2(C)CO2)cc1
InChIInChI=1S/C11H14OS/c1-3-13-10-6-4-9(5-7-10)11(2)8-12-11/h4-7H,3,8H2,1-2H3
InChIKeyBABRWBHGRBPOFV-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-ethylsulfanylphenyl)-2-methyloxirane

2-(4-ethylsulfanylphenyl)-2-methyloxirane (PubChem CID 82469117) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-2-methyloxirane
PubChem CID82469117
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-(4-ethylsulfanylphenyl)-2-methyloxirane
SMILESCCSc1ccc(C2(C)CO2)cc1
InChIInChI=1S/C11H14OS/c1-3-13-10-6-4-9(5-7-10)11(2)8-12-11/h4-7H,3,8H2,1-2H3
InChIKeyBABRWBHGRBPOFV-UHFFFAOYSA-N
XLogP3.04
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.04
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-(4-ethylsulfanylphenyl)-2-methyloxirane?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-2-methyloxirane (CID 82469117) is 2-(4-ethylsulfanylphenyl)-2-methyloxirane.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-2-methyloxirane?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-2-methyloxirane is CCSc1ccc(C2(C)CO2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-2-methyloxirane?
The InChIKey is BABRWBHGRBPOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-3-13-10-6-4-9(5-7-10)11(2)8-12-11/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-(4-ethylsulfanylphenyl)-2-methyloxirane?
2-(4-ethylsulfanylphenyl)-2-methyloxirane has a molecular weight of 194.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-2-methyloxirane is sourced from PubChem (CID 82469117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).