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

C9H12F3NS — CID 116627786

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCCC1
InChIInChI=1S/C9H12F3NS/c10-9(11,12)14-6-5-8(7-13)3-1-2-4-8/h1-6H2
InChIKeyHPSNWAGCJKVYAX-UHFFFAOYSA-N
MW223.26 g/mol
LogP3.71
Rot. Bonds3

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

1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile (PubChem CID 116627786) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile
PubChem CID116627786
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCCC1
InChIInChI=1S/C9H12F3NS/c10-9(11,12)14-6-5-8(7-13)3-1-2-4-8/h1-6H2
InChIKeyHPSNWAGCJKVYAX-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(Trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile
CID 24850602
2-Cyclopentyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 59378306
2-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile
CID 24850601
2-(2,2,3,3,4,4,5,5-Octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile
CID 24850603
2-(Cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanenitrile
CID 103371245
1-[2-(Trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
CID 116627784
2-Ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile
CID 116627788
1-[2-(Trifluoromethylsulfanyl)ethyl]cyclobutane-1-carbonitrile
CID 116627789
3-Methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 116627803
3-Ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 116627804
1-(Methylsulfanylmethyl)cyclopentane-1-carbonitrile
CID 123808554
1-(2-Methylsulfanylethyl)cyclopentane-1-carbonitrile
CID 116107266

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile (CID 116627786) is 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile is N#CC1(CCSC(F)(F)F)CCCC1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
The InChIKey is HPSNWAGCJKVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS/c10-9(11,12)14-6-5-8(7-13)3-1-2-4-8/h1-6H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carbonitrile has a molecular weight of 223.26 g/mol, XLogP of 3.71, 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]cyclopentane-1-carbonitrile is sourced from PubChem (CID 116627786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).