6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one

C28H38O2S — CID 10181654

IUPAC6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one
SMILESCC(C)(CCCCSCCCCC(C)(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H38O2S/c1-27(2,25(29)23-15-7-5-8-16-23)19-11-13-21-31-22-14-12-20-28(3,4)26(30)24-17-9-6-10-18-24/h5-10,15-18H,11-14,19-22H2,1-4H3
InChIKeyYZXXFUMBCOZFQI-UHFFFAOYSA-N
MW438.68 g/mol
LogP7.88
Rot. Bonds14

About 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one

6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one (PubChem CID 10181654) has the molecular formula C28H38O2S and a molecular weight of 438.68 g/mol. Its IUPAC name is 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one.

Molecular Properties

Compound Name6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one
PubChem CID10181654
Molecular FormulaC28H38O2S
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Name6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one
SMILESCC(C)(CCCCSCCCCC(C)(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H38O2S/c1-27(2,25(29)23-15-7-5-8-16-23)19-11-13-21-31-22-14-12-20-28(3,4)26(30)24-17-9-6-10-18-24/h5-10,15-18H,11-14,19-22H2,1-4H3
InChIKeyYZXXFUMBCOZFQI-UHFFFAOYSA-N
XLogP7.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one?
The IUPAC name of 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one (CID 10181654) is 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one.
What is the SMILES notation for 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one?
The canonical SMILES for 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one is CC(C)(CCCCSCCCCC(C)(C)C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one?
The InChIKey is YZXXFUMBCOZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2S/c1-27(2,25(29)23-15-7-5-8-16-23)19-11-13-21-31-22-14-12-20-28(3,4)26(30)24-17-9-6-10-18-24/h5-10,15-18H,11-14,19-22H2,1-4H3.
What are the key properties of 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one?
6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one has a molecular weight of 438.68 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethyl-6-oxo-6-phenylhexyl)sulfanyl-2,2-dimethyl-1-phenylhexan-1-one is sourced from PubChem (CID 10181654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).