4-butylsulfanyl-1-phenyloctan-1-one

C18H28OS — CID 10379597

IUPAC4-butylsulfanyl-1-phenyloctan-1-one
SMILESCCCCSC(CCCC)CCC(=O)c1ccccc1
InChIInChI=1S/C18H28OS/c1-3-5-12-17(20-15-6-4-2)13-14-18(19)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3
InChIKeyGLQVFDAPLNNREB-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.74
Rot. Bonds11

About 4-butylsulfanyl-1-phenyloctan-1-one

4-butylsulfanyl-1-phenyloctan-1-one (PubChem CID 10379597) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is 4-butylsulfanyl-1-phenyloctan-1-one.

Molecular Properties

Compound Name4-butylsulfanyl-1-phenyloctan-1-one
PubChem CID10379597
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name4-butylsulfanyl-1-phenyloctan-1-one
SMILESCCCCSC(CCCC)CCC(=O)c1ccccc1
InChIInChI=1S/C18H28OS/c1-3-5-12-17(20-15-6-4-2)13-14-18(19)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3
InChIKeyGLQVFDAPLNNREB-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.74
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 4-butylsulfanyl-1-phenyloctan-1-one?
The IUPAC name of 4-butylsulfanyl-1-phenyloctan-1-one (CID 10379597) is 4-butylsulfanyl-1-phenyloctan-1-one.
What is the SMILES notation for 4-butylsulfanyl-1-phenyloctan-1-one?
The canonical SMILES for 4-butylsulfanyl-1-phenyloctan-1-one is CCCCSC(CCCC)CCC(=O)c1ccccc1.
What is the InChIKey of 4-butylsulfanyl-1-phenyloctan-1-one?
The InChIKey is GLQVFDAPLNNREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28OS/c1-3-5-12-17(20-15-6-4-2)13-14-18(19)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3.
What are the key properties of 4-butylsulfanyl-1-phenyloctan-1-one?
4-butylsulfanyl-1-phenyloctan-1-one has a molecular weight of 292.49 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-1-phenyloctan-1-one is sourced from PubChem (CID 10379597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).