2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal

C15H20O2S — CID 14664943

IUPAC2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal
SMILESCc1ccc(SCC(=O)CCC(C)(C)C=O)cc1
InChIInChI=1S/C15H20O2S/c1-12-4-6-14(7-5-12)18-10-13(17)8-9-15(2,3)11-16/h4-7,11H,8-10H2,1-3H3
InChIKeyBWNFYUUJIURDLF-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.66
Rot. Bonds7

About 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal

2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal (PubChem CID 14664943) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal
PubChem CID14664943
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal
SMILESCc1ccc(SCC(=O)CCC(C)(C)C=O)cc1
InChIInChI=1S/C15H20O2S/c1-12-4-6-14(7-5-12)18-10-13(17)8-9-15(2,3)11-16/h4-7,11H,8-10H2,1-3H3
InChIKeyBWNFYUUJIURDLF-UHFFFAOYSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal?
The IUPAC name of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal (CID 14664943) is 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal.
What is the SMILES notation for 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal?
The canonical SMILES for 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal is Cc1ccc(SCC(=O)CCC(C)(C)C=O)cc1.
What is the InChIKey of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal?
The InChIKey is BWNFYUUJIURDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12-4-6-14(7-5-12)18-10-13(17)8-9-15(2,3)11-16/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal?
2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal has a molecular weight of 264.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-5-oxohexanal is sourced from PubChem (CID 14664943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).