1-phenylsulfanylhexadecan-2-one

C22H36OS — CID 67669348

IUPAC1-phenylsulfanylhexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)CSc1ccccc1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(23)20-24-22-18-15-13-16-19-22/h13,15-16,18-19H,2-12,14,17,20H2,1H3
InChIKeyGASISDJGYOUMQC-UHFFFAOYSA-N
MW348.60 g/mol
LogP7.44
Rot. Bonds16

About 1-phenylsulfanylhexadecan-2-one

1-phenylsulfanylhexadecan-2-one (PubChem CID 67669348) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-phenylsulfanylhexadecan-2-one.

Molecular Properties

Compound Name1-phenylsulfanylhexadecan-2-one
PubChem CID67669348
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name1-phenylsulfanylhexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)CSc1ccccc1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(23)20-24-22-18-15-13-16-19-22/h13,15-16,18-19H,2-12,14,17,20H2,1H3
InChIKeyGASISDJGYOUMQC-UHFFFAOYSA-N
XLogP7.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
1-(3-fluorophenyl)sulfanyloctan-2-one
CID 66071013
1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
1-(2-bromophenyl)sulfanylundecan-2-one
CID 66143454
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1-(4-bromophenyl)sulfanylhexan-2-one
CID 66056259
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
hexadecyl 2-phenylsulfanylacetate
CID 531636
1-phenylheptadecan-2-one
CID 12920609
1-phenyl-4-phenylsulfanylbutane-1,3-dione
CID 14288880
1-naphthalen-2-ylsulfanylpentan-2-one
CID 62042537

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylhexadecan-2-one?
The IUPAC name of 1-phenylsulfanylhexadecan-2-one (CID 67669348) is 1-phenylsulfanylhexadecan-2-one.
What is the SMILES notation for 1-phenylsulfanylhexadecan-2-one?
The canonical SMILES for 1-phenylsulfanylhexadecan-2-one is CCCCCCCCCCCCCCC(=O)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanylhexadecan-2-one?
The InChIKey is GASISDJGYOUMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(23)20-24-22-18-15-13-16-19-22/h13,15-16,18-19H,2-12,14,17,20H2,1H3.
What are the key properties of 1-phenylsulfanylhexadecan-2-one?
1-phenylsulfanylhexadecan-2-one has a molecular weight of 348.60 g/mol, XLogP of 7.44, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylhexadecan-2-one is sourced from PubChem (CID 67669348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).