3,3,3-trifluoro-2-propylsulfanylpropanenitrile

C6H8F3NS — CID 79560759

IUPAC3,3,3-trifluoro-2-propylsulfanylpropanenitrile
SMILESCCCSC(C#N)C(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-2-3-11-5(4-10)6(7,8)9/h5H,2-3H2,1H3
InChIKeyWQUBMDMOADNRHP-UHFFFAOYSA-N
MW183.20 g/mol
LogP2.58
Rot. Bonds3

About 3,3,3-trifluoro-2-propylsulfanylpropanenitrile

3,3,3-trifluoro-2-propylsulfanylpropanenitrile (PubChem CID 79560759) has the molecular formula C6H8F3NS and a molecular weight of 183.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-propylsulfanylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-propylsulfanylpropanenitrile
PubChem CID79560759
Molecular FormulaC6H8F3NS
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name3,3,3-trifluoro-2-propylsulfanylpropanenitrile
SMILESCCCSC(C#N)C(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-2-3-11-5(4-10)6(7,8)9/h5H,2-3H2,1H3
InChIKeyWQUBMDMOADNRHP-UHFFFAOYSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Propanenitrile, 3-(ethylthio)-
CID 222869
Propanenitrile, 3-(butylthio)-
CID 11469133
3-(Propylsulfanyl)propanenitrile
CID 12613427
2-(3-Fluoropropylsulfanyl)acetonitrile
CID 84648190
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
4-(Trifluoromethylthio)butyronitrile
CID 116617330
3-[Ethyl(difluoro)-lambda4-sulfanyl]propanenitrile
CID 131971134
2-[Ethyl(difluoro)-lambda4-sulfanyl]propanenitrile
CID 131971241

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-propylsulfanylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-propylsulfanylpropanenitrile (CID 79560759) is 3,3,3-trifluoro-2-propylsulfanylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-propylsulfanylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-propylsulfanylpropanenitrile is CCCSC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-propylsulfanylpropanenitrile?
The InChIKey is WQUBMDMOADNRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NS/c1-2-3-11-5(4-10)6(7,8)9/h5H,2-3H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-propylsulfanylpropanenitrile?
3,3,3-trifluoro-2-propylsulfanylpropanenitrile has a molecular weight of 183.20 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-propylsulfanylpropanenitrile is sourced from PubChem (CID 79560759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).