2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane

C17H24O2S — CID 149158272

IUPAC2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane
SMILESCC(=CCS(=O)c1ccccc1C)CCC1OC1(C)C
InChIInChI=1S/C17H24O2S/c1-13(9-10-16-17(3,4)19-16)11-12-20(18)15-8-6-5-7-14(15)2/h5-8,11,16H,9-10,12H2,1-4H3
InChIKeyJXMMWTCGYSMTQV-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.01
Rot. Bonds6

About 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane

2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane (PubChem CID 149158272) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane
PubChem CID149158272
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane
SMILESCC(=CCS(=O)c1ccccc1C)CCC1OC1(C)C
InChIInChI=1S/C17H24O2S/c1-13(9-10-16-17(3,4)19-16)11-12-20(18)15-8-6-5-7-14(15)2/h5-8,11,16H,9-10,12H2,1-4H3
InChIKeyJXMMWTCGYSMTQV-UHFFFAOYSA-N
XLogP4.01
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane (CID 149158272) is 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane is CC(=CCS(=O)c1ccccc1C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane?
The InChIKey is JXMMWTCGYSMTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-13(9-10-16-17(3,4)19-16)11-12-20(18)15-8-6-5-7-14(15)2/h5-8,11,16H,9-10,12H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane?
2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane has a molecular weight of 292.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-methyl-5-(2-methylphenyl)sulfinylpent-3-enyl]oxirane is sourced from PubChem (CID 149158272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).