2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane

C15H22O3S — CID 83927122

IUPAC2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane
SMILESCC(CC1OC1C)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C15H22O3S/c1-10(2)19(16,17)14-7-5-13(6-8-14)11(3)9-15-12(4)18-15/h5-8,10-12,15H,9H2,1-4H3
InChIKeyWWZCVDPZKQXTGI-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.15
Rot. Bonds5

About 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane

2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane (PubChem CID 83927122) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane.

Molecular Properties

Compound Name2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane
PubChem CID83927122
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane
SMILESCC(CC1OC1C)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C15H22O3S/c1-10(2)19(16,17)14-7-5-13(6-8-14)11(3)9-15-12(4)18-15/h5-8,10-12,15H,9H2,1-4H3
InChIKeyWWZCVDPZKQXTGI-UHFFFAOYSA-N
XLogP3.15
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane?
The IUPAC name of 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane (CID 83927122) is 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane.
What is the SMILES notation for 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane?
The canonical SMILES for 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane is CC(CC1OC1C)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane?
The InChIKey is WWZCVDPZKQXTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-10(2)19(16,17)14-7-5-13(6-8-14)11(3)9-15-12(4)18-15/h5-8,10-12,15H,9H2,1-4H3.
What are the key properties of 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane?
2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane has a molecular weight of 282.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane is sourced from PubChem (CID 83927122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).