2-(3,3,3-trifluoropropylsulfanyl)propanenitrile

C6H8F3NS — CID 88864473

IUPAC2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
SMILESCC(C#N)SCCC(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-5(4-10)11-3-2-6(7,8)9/h5H,2-3H2,1H3
InChIKeyWZMVPYPIFCYUMH-UHFFFAOYSA-N
MW183.20 g/mol
LogP2.58
Rot. Bonds3

About 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile

2-(3,3,3-trifluoropropylsulfanyl)propanenitrile (PubChem CID 88864473) has the molecular formula C6H8F3NS and a molecular weight of 183.20 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
PubChem CID88864473
Molecular FormulaC6H8F3NS
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
SMILESCC(C#N)SCCC(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-5(4-10)11-3-2-6(7,8)9/h5H,2-3H2,1H3
InChIKeyWZMVPYPIFCYUMH-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

Analyze 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-(Trifluoromethylthio)butyronitrile
CID 116617330
3-[Ethyl(difluoro)-lambda4-sulfanyl]propanenitrile
CID 131971134
2-[Ethyl(difluoro)-lambda4-sulfanyl]propanenitrile
CID 131971241
4-[Ethyl(difluoro)-lambda4-sulfanyl]butanenitrile
CID 131971303

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile (CID 88864473) is 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile is CC(C#N)SCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
The InChIKey is WZMVPYPIFCYUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NS/c1-5(4-10)11-3-2-6(7,8)9/h5H,2-3H2,1H3.
What are the key properties of 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
2-(3,3,3-trifluoropropylsulfanyl)propanenitrile 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 2-(3,3,3-trifluoropropylsulfanyl)propanenitrile is sourced from PubChem (CID 88864473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).