3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile

C5H4F5NS — CID 75530368

IUPAC3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile
SMILESN#CCCSC(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F5NS/c6-4(7,8)5(9,10)12-3-1-2-11/h1,3H2
InChIKeyLOQKKHUSSFZNHA-UHFFFAOYSA-N
MW205.15 g/mol
LogP2.79
Rot. Bonds3

About 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile

3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile (PubChem CID 75530368) has the molecular formula C5H4F5NS and a molecular weight of 205.15 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile
PubChem CID75530368
Molecular FormulaC5H4F5NS
Molecular Weight205.15 g/mol
Exact Mass205.00
IUPAC Name3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile
SMILESN#CCCSC(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F5NS/c6-4(7,8)5(9,10)12-3-1-2-11/h1,3H2
InChIKeyLOQKKHUSSFZNHA-UHFFFAOYSA-N
XLogP2.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.15
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(3,3,4,4,5,5,6,6,6-Nonafluorohexylthio)acetonitrile
CID 13250834
2-(3,3-Difluoropropylsulfanyl)acetonitrile
CID 84649507
(3,3,4,4,4-Pentafluorobutylthio)acetonitrile
CID 86642963
(4,4,4-Trifluorobutylthio)acetonitrile
CID 86642971
2-(3,3,3-Trifluoropropylthio)acetonitrile
CID 86658582
(3-(Trifluoromethyl)-3,4,4,4-tetrafluorobutylthio)acetonitrile
CID 86761605
2-(3,3,4,4,4-Pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile
CID 87316255
2-[3-(Difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile
CID 87324885
2-(3,3,3-Trifluoropropylsulfanyl)propanenitrile
CID 88864473
2-(3,3,4,4,5,5,5-Heptafluoropentylsulfanyl)acetonitrile
CID 89358166
4-(Trifluoromethylthio)butyronitrile
CID 116617330
2-Methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
CID 147350630

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile (CID 75530368) is 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile is N#CCCSC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile?
The InChIKey is LOQKKHUSSFZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F5NS/c6-4(7,8)5(9,10)12-3-1-2-11/h1,3H2.
What are the key properties of 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile?
3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile has a molecular weight of 205.15 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethylsulfanyl)propanenitrile is sourced from PubChem (CID 75530368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).