3-(trifluoromethylsulfanyl)propanenitrile

C4H4F3NS — CID 12670660

IUPAC3-(trifluoromethylsulfanyl)propanenitrile
SMILESN#CCCSC(F)(F)F
InChIInChI=1S/C4H4F3NS/c5-4(6,7)9-3-1-2-8/h1,3H2
InChIKeyNDROISWXDTZSMD-UHFFFAOYSA-N
MW155.14 g/mol
LogP2.15
Rot. Bonds2

About 3-(trifluoromethylsulfanyl)propanenitrile

3-(trifluoromethylsulfanyl)propanenitrile (PubChem CID 12670660) has the molecular formula C4H4F3NS and a molecular weight of 155.14 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)propanenitrile
PubChem CID12670660
Molecular FormulaC4H4F3NS
Molecular Weight155.14 g/mol
Exact Mass155.00
IUPAC Name3-(trifluoromethylsulfanyl)propanenitrile
SMILESN#CCCSC(F)(F)F
InChIInChI=1S/C4H4F3NS/c5-4(6,7)9-3-1-2-8/h1,3H2
InChIKeyNDROISWXDTZSMD-UHFFFAOYSA-N
XLogP2.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.14
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethylsulfanyl)butanedinitrile
CID 21909179
(4,4,4-Trifluorobutyl)thiocyanate
CID 22725685
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
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
3-[Difluoro(methyl)-lambda4-sulfanyl]propanenitrile
CID 132028737
2-Methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
CID 147350630
2-(Trifluoromethylsulfanylmethyl)propanedinitrile
CID 150736968

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanyl)propanenitrile?
The IUPAC name of 3-(trifluoromethylsulfanyl)propanenitrile (CID 12670660) is 3-(trifluoromethylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)propanenitrile?
The canonical SMILES for 3-(trifluoromethylsulfanyl)propanenitrile is N#CCCSC(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfanyl)propanenitrile?
The InChIKey is NDROISWXDTZSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NS/c5-4(6,7)9-3-1-2-8/h1,3H2.
What are the key properties of 3-(trifluoromethylsulfanyl)propanenitrile?
3-(trifluoromethylsulfanyl)propanenitrile has a molecular weight of 155.14 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanyl)propanenitrile is sourced from PubChem (CID 12670660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).