1-phenylsulfanyldecan-2-one

C16H24OS — CID 14224249

IUPAC1-phenylsulfanyldecan-2-one
SMILESCCCCCCCCC(=O)CSc1ccccc1
InChIInChI=1S/C16H24OS/c1-2-3-4-5-6-8-11-15(17)14-18-16-12-9-7-10-13-16/h7,9-10,12-13H,2-6,8,11,14H2,1H3
InChIKeyACTZXAYUPBIOGL-UHFFFAOYSA-N
MW264.43 g/mol
LogP5.10
Rot. Bonds10

About 1-phenylsulfanyldecan-2-one

1-phenylsulfanyldecan-2-one (PubChem CID 14224249) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 1-phenylsulfanyldecan-2-one.

Molecular Properties

Compound Name1-phenylsulfanyldecan-2-one
PubChem CID14224249
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name1-phenylsulfanyldecan-2-one
SMILESCCCCCCCCC(=O)CSc1ccccc1
InChIInChI=1S/C16H24OS/c1-2-3-4-5-6-8-11-15(17)14-18-16-12-9-7-10-13-16/h7,9-10,12-13H,2-6,8,11,14H2,1H3
InChIKeyACTZXAYUPBIOGL-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.43
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyldecan-2-one?
The IUPAC name of 1-phenylsulfanyldecan-2-one (CID 14224249) is 1-phenylsulfanyldecan-2-one.
What is the SMILES notation for 1-phenylsulfanyldecan-2-one?
The canonical SMILES for 1-phenylsulfanyldecan-2-one is CCCCCCCCC(=O)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanyldecan-2-one?
The InChIKey is ACTZXAYUPBIOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-2-3-4-5-6-8-11-15(17)14-18-16-12-9-7-10-13-16/h7,9-10,12-13H,2-6,8,11,14H2,1H3.
What are the key properties of 1-phenylsulfanyldecan-2-one?
1-phenylsulfanyldecan-2-one has a molecular weight of 264.43 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyldecan-2-one is sourced from PubChem (CID 14224249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).