2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one

C9H13F3OS — CID 116627195

IUPAC2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one
SMILESCC1C(=O)CCC1CCSC(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-6-7(2-3-8(6)13)4-5-14-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyONHKSUHZNYEPEM-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.24
Rot. Bonds3

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

2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one (PubChem CID 116627195) has the molecular formula C9H13F3OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one
PubChem CID116627195
Molecular FormulaC9H13F3OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one
SMILESCC1C(=O)CCC1CCSC(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-6-7(2-3-8(6)13)4-5-14-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyONHKSUHZNYEPEM-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one?
The IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one (CID 116627195) is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one is CC1C(=O)CCC1CCSC(F)(F)F.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one?
The InChIKey is ONHKSUHZNYEPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3OS/c1-6-7(2-3-8(6)13)4-5-14-9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one?
2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one has a molecular weight of 226.26 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentan-1-one is sourced from PubChem (CID 116627195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).