1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one

C16H24OS — CID 82164902

IUPAC1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
SMILESCCCCCCSc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C16H24OS/c1-4-5-6-7-12-18-15-10-8-14(9-11-15)16(17)13(2)3/h8-11,13H,4-7,12H2,1-3H3
InChIKeyYNAFNCBUSQLTDJ-UHFFFAOYSA-N
MW264.43 g/mol
LogP5.20
Rot. Bonds8

About 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one

1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one (PubChem CID 82164902) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
PubChem CID82164902
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
SMILESCCCCCCSc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C16H24OS/c1-4-5-6-7-12-18-15-10-8-14(9-11-15)16(17)13(2)3/h8-11,13H,4-7,12H2,1-3H3
InChIKeyYNAFNCBUSQLTDJ-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.43
LogP ≤ 55.20
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-(4-hexylsulfanylphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one (CID 82164902) is 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one is CCCCCCSc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one?
The InChIKey is YNAFNCBUSQLTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-4-5-6-7-12-18-15-10-8-14(9-11-15)16(17)13(2)3/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one?
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one has a molecular weight of 264.43 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 82164902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).