3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one

C10H15F3OS — CID 116627191

IUPAC3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one
SMILESO=C1CCCCC(CCSC(F)(F)F)C1
InChIInChI=1S/C10H15F3OS/c11-10(12,13)15-6-5-8-3-1-2-4-9(14)7-8/h8H,1-7H2
InChIKeyGYYLBGGGBYZGQS-UHFFFAOYSA-N
MW240.29 g/mol
LogP3.78
Rot. Bonds3

About 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one

3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one (PubChem CID 116627191) has the molecular formula C10H15F3OS and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one
PubChem CID116627191
Molecular FormulaC10H15F3OS
Molecular Weight240.29 g/mol
Exact Mass240.08
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one
SMILESO=C1CCCCC(CCSC(F)(F)F)C1
InChIInChI=1S/C10H15F3OS/c11-10(12,13)15-6-5-8-3-1-2-4-9(14)7-8/h8H,1-7H2
InChIKeyGYYLBGGGBYZGQS-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one (CID 116627191) is 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one is O=C1CCCCC(CCSC(F)(F)F)C1.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one?
The InChIKey is GYYLBGGGBYZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3OS/c11-10(12,13)15-6-5-8-3-1-2-4-9(14)7-8/h8H,1-7H2.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one?
3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one has a molecular weight of 240.29 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-one is sourced from PubChem (CID 116627191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).