2-[4-(2-methylpropylsulfanyl)phenyl]oxirane

C12H16OS — CID 13456629

IUPAC2-[4-(2-methylpropylsulfanyl)phenyl]oxirane
SMILESCC(C)CSc1ccc(C2CO2)cc1
InChIInChI=1S/C12H16OS/c1-9(2)8-14-11-5-3-10(4-6-11)12-7-13-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyYHGSAJVIOQLPNH-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.51
Rot. Bonds4

About 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane

2-[4-(2-methylpropylsulfanyl)phenyl]oxirane (PubChem CID 13456629) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[4-(2-methylpropylsulfanyl)phenyl]oxirane
PubChem CID13456629
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-[4-(2-methylpropylsulfanyl)phenyl]oxirane
SMILESCC(C)CSc1ccc(C2CO2)cc1
InChIInChI=1S/C12H16OS/c1-9(2)8-14-11-5-3-10(4-6-11)12-7-13-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyYHGSAJVIOQLPNH-UHFFFAOYSA-N
XLogP3.51
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methylpropylsulfanyl)phenyl]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-(2-methylpropylsulfanyl)phenyl]oxirane?
The IUPAC name of 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane (CID 13456629) is 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane.
What is the SMILES notation for 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane?
The canonical SMILES for 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane is CC(C)CSc1ccc(C2CO2)cc1.
What is the InChIKey of 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane?
The InChIKey is YHGSAJVIOQLPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9(2)8-14-11-5-3-10(4-6-11)12-7-13-12/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane?
2-[4-(2-methylpropylsulfanyl)phenyl]oxirane has a molecular weight of 208.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropylsulfanyl)phenyl]oxirane is sourced from PubChem (CID 13456629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).