2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one

C12H19F3OS — CID 10611963

IUPAC2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one
SMILESCCCSC(CC(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C12H19F3OS/c1-2-7-17-11(8-12(13,14)15)9-5-3-4-6-10(9)16/h9,11H,2-8H2,1H3
InChIKeyMWIJBMNUAVTJDQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.21
Rot. Bonds5

About 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one

2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one (PubChem CID 10611963) has the molecular formula C12H19F3OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one
PubChem CID10611963
Molecular FormulaC12H19F3OS
Molecular Weight268.34 g/mol
Exact Mass268.11
IUPAC Name2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one
SMILESCCCSC(CC(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C12H19F3OS/c1-2-7-17-11(8-12(13,14)15)9-5-3-4-6-10(9)16/h9,11H,2-8H2,1H3
InChIKeyMWIJBMNUAVTJDQ-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one?
The IUPAC name of 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one (CID 10611963) is 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one?
The canonical SMILES for 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one is CCCSC(CC(F)(F)F)C1CCCCC1=O.
What is the InChIKey of 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one?
The InChIKey is MWIJBMNUAVTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3OS/c1-2-7-17-11(8-12(13,14)15)9-5-3-4-6-10(9)16/h9,11H,2-8H2,1H3.
What are the key properties of 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one?
2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one has a molecular weight of 268.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one is sourced from PubChem (CID 10611963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).