2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile

C11H14F3NS — CID 116627814

IUPAC2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C11H14F3NS/c12-11(13,14)16-4-3-10(7-15)6-8-1-2-9(10)5-8/h8-9H,1-6H2
InChIKeyIEDMPJFCACTRBM-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.96
Rot. Bonds3

About 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile

2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 116627814) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID116627814
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C11H14F3NS/c12-11(13,14)16-4-3-10(7-15)6-8-1-2-9(10)5-8/h8-9H,1-6H2
InChIKeyIEDMPJFCACTRBM-UHFFFAOYSA-N
XLogP3.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile (CID 116627814) is 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(CCSC(F)(F)F)CC2CCC1C2.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is IEDMPJFCACTRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS/c12-11(13,14)16-4-3-10(7-15)6-8-1-2-9(10)5-8/h8-9H,1-6H2.
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile?
2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 249.30 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 116627814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).