1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one

C11H17F3OS — CID 138977573

IUPAC1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one
SMILESO=C(CCCSC(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H17F3OS/c12-11(13,14)16-8-4-7-10(15)9-5-2-1-3-6-9/h9H,1-8H2
InChIKeyMXXYWZNSZHIMNP-UHFFFAOYSA-N
MW254.32 g/mol
LogP4.17
Rot. Bonds5

About 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one

1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one (PubChem CID 138977573) has the molecular formula C11H17F3OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one
PubChem CID138977573
Molecular FormulaC11H17F3OS
Molecular Weight254.32 g/mol
Exact Mass254.10
IUPAC Name1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one
SMILESO=C(CCCSC(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H17F3OS/c12-11(13,14)16-8-4-7-10(15)9-5-2-1-3-6-9/h9H,1-8H2
InChIKeyMXXYWZNSZHIMNP-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one?
The IUPAC name of 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one (CID 138977573) is 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one.
What is the SMILES notation for 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one?
The canonical SMILES for 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one is O=C(CCCSC(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one?
The InChIKey is MXXYWZNSZHIMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3OS/c12-11(13,14)16-8-4-7-10(15)9-5-2-1-3-6-9/h9H,1-8H2.
What are the key properties of 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one?
1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one has a molecular weight of 254.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one is sourced from PubChem (CID 138977573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).