2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one

C23H36O2S — CID 11824970

IUPAC2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one
SMILESCC1(S(=O)c2ccccc2)CCCCCCCCCCCCCCC1=O
InChIInChI=1S/C23H36O2S/c1-23(26(25)21-17-13-12-14-18-21)20-16-11-9-7-5-3-2-4-6-8-10-15-19-22(23)24/h12-14,17-18H,2-11,15-16,19-20H2,1H3
InChIKeyOMSQZBPALZRYTL-UHFFFAOYSA-N
MW376.61 g/mol
LogP6.60
Rot. Bonds2

About 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one

2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one (PubChem CID 11824970) has the molecular formula C23H36O2S and a molecular weight of 376.61 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one.

Molecular Properties

Compound Name2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one
PubChem CID11824970
Molecular FormulaC23H36O2S
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one
SMILESCC1(S(=O)c2ccccc2)CCCCCCCCCCCCCCC1=O
InChIInChI=1S/C23H36O2S/c1-23(26(25)21-17-13-12-14-18-21)20-16-11-9-7-5-3-2-4-6-8-10-15-19-22(23)24/h12-14,17-18H,2-11,15-16,19-20H2,1H3
InChIKeyOMSQZBPALZRYTL-UHFFFAOYSA-N
XLogP6.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one?
The IUPAC name of 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one (CID 11824970) is 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one.
What is the SMILES notation for 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one?
The canonical SMILES for 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one is CC1(S(=O)c2ccccc2)CCCCCCCCCCCCCCC1=O.
What is the InChIKey of 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one?
The InChIKey is OMSQZBPALZRYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2S/c1-23(26(25)21-17-13-12-14-18-21)20-16-11-9-7-5-3-2-4-6-8-10-15-19-22(23)24/h12-14,17-18H,2-11,15-16,19-20H2,1H3.
What are the key properties of 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one?
2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one has a molecular weight of 376.61 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-2-methylcyclohexadecan-1-one is sourced from PubChem (CID 11824970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).