3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane

C22H32OS — CID 152743554

IUPAC3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(=CCSc1ccc(C)cc1)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C22H32OS/c1-17(11-14-21-22(4,5)23-21)7-6-8-18(2)15-16-24-20-12-9-19(3)10-13-20/h7,9-10,12-13,15,21H,6,8,11,14,16H2,1-5H3
InChIKeyMLTFWHFKCRIERC-UHFFFAOYSA-N
MW344.56 g/mol
LogP6.72
Rot. Bonds9

About 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane

3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane (PubChem CID 152743554) has the molecular formula C22H32OS and a molecular weight of 344.56 g/mol. Its IUPAC name is 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane
PubChem CID152743554
Molecular FormulaC22H32OS
Molecular Weight344.56 g/mol
Exact Mass344.22
IUPAC Name3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(=CCSc1ccc(C)cc1)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C22H32OS/c1-17(11-14-21-22(4,5)23-21)7-6-8-18(2)15-16-24-20-12-9-19(3)10-13-20/h7,9-10,12-13,15,21H,6,8,11,14,16H2,1-5H3
InChIKeyMLTFWHFKCRIERC-UHFFFAOYSA-N
XLogP6.72
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.56
LogP ≤ 56.72
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 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane (CID 152743554) is 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane is CC(=CCSc1ccc(C)cc1)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
The InChIKey is MLTFWHFKCRIERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32OS/c1-17(11-14-21-22(4,5)23-21)7-6-8-18(2)15-16-24-20-12-9-19(3)10-13-20/h7,9-10,12-13,15,21H,6,8,11,14,16H2,1-5H3.
What are the key properties of 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane has a molecular weight of 344.56 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 152743554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).