1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile

C11H16F3NS — CID 116627800

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H16F3NS/c12-11(13,14)16-8-7-10(9-15)5-3-1-2-4-6-10/h1-8H2
InChIKeyUKGBCLJKONQKCO-UHFFFAOYSA-N
MW251.32 g/mol
LogP4.49
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile

1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile (PubChem CID 116627800) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile
PubChem CID116627800
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H16F3NS/c12-11(13,14)16-8-7-10(9-15)5-3-1-2-4-6-10/h1-8H2
InChIKeyUKGBCLJKONQKCO-UHFFFAOYSA-N
XLogP4.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile (CID 116627800) is 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile is N#CC1(CCSC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile?
The InChIKey is UKGBCLJKONQKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c12-11(13,14)16-8-7-10(9-15)5-3-1-2-4-6-10/h1-8H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile?
1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile has a molecular weight of 251.32 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 116627800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).