1-(4-methylphenyl)sulfanyloctan-2-one

C15H22OS — CID 66065161

IUPAC1-(4-methylphenyl)sulfanyloctan-2-one
SMILESCCCCCCC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H22OS/c1-3-4-5-6-7-14(16)12-17-15-10-8-13(2)9-11-15/h8-11H,3-7,12H2,1-2H3
InChIKeyZWXLDSBRPRGHFD-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.63
Rot. Bonds8

About 1-(4-methylphenyl)sulfanyloctan-2-one

1-(4-methylphenyl)sulfanyloctan-2-one (PubChem CID 66065161) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyloctan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyloctan-2-one
PubChem CID66065161
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name1-(4-methylphenyl)sulfanyloctan-2-one
SMILESCCCCCCC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H22OS/c1-3-4-5-6-7-14(16)12-17-15-10-8-13(2)9-11-15/h8-11H,3-7,12H2,1-2H3
InChIKeyZWXLDSBRPRGHFD-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.63
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-phenylsulfanylhexadecan-2-one
CID 67669348
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
CID 114853994
1-(4-bromophenyl)sulfanylhexan-2-one
CID 66056259
1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
1-(3-fluorophenyl)sulfanyloctan-2-one
CID 66071013
1-(4-methylphenyl)undecan-2-one
CID 63409898
1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one
CID 66064583
1-(4-methylphenyl)dodecan-3-one
CID 105086419
4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
CID 66064775
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyloctan-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfanyloctan-2-one (CID 66065161) is 1-(4-methylphenyl)sulfanyloctan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyloctan-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfanyloctan-2-one is CCCCCCC(=O)CSc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyloctan-2-one?
The InChIKey is ZWXLDSBRPRGHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-3-4-5-6-7-14(16)12-17-15-10-8-13(2)9-11-15/h8-11H,3-7,12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfanyloctan-2-one?
1-(4-methylphenyl)sulfanyloctan-2-one has a molecular weight of 250.41 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyloctan-2-one is sourced from PubChem (CID 66065161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).