2-(4,4,4-trifluorobutylsulfanyl)acetonitrile

C6H8F3NS — CID 86642971

IUPAC2-(4,4,4-trifluorobutylsulfanyl)acetonitrile
SMILESN#CCSCCCC(F)(F)F
InChIInChI=1S/C6H8F3NS/c7-6(8,9)2-1-4-11-5-3-10/h1-2,4-5H2
InChIKeyLMDDJLKUSSGUKG-UHFFFAOYSA-N
MW183.20 g/mol
LogP2.59
Rot. Bonds4

About 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile

2-(4,4,4-trifluorobutylsulfanyl)acetonitrile (PubChem CID 86642971) has the molecular formula C6H8F3NS and a molecular weight of 183.20 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfanyl)acetonitrile
PubChem CID86642971
Molecular FormulaC6H8F3NS
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name2-(4,4,4-trifluorobutylsulfanyl)acetonitrile
SMILESN#CCSCCCC(F)(F)F
InChIInChI=1S/C6H8F3NS/c7-6(8,9)2-1-4-11-5-3-10/h1-2,4-5H2
InChIKeyLMDDJLKUSSGUKG-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 52.59
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-(3-Fluoropropylsulfanyl)acetonitrile
CID 84648190
2-(3,3-Difluoropropylsulfanyl)acetonitrile
CID 84649507
(3,3,4,4,4-Pentafluorobutylthio)acetonitrile
CID 86642963
2-(3,3,3-Trifluoropropylthio)acetonitrile
CID 86658582
(3-(Trifluoromethyl)-3,4,4,4-tetrafluorobutylthio)acetonitrile
CID 86761605
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
2-(Ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile
CID 167298987
3-(Trifluoromethylthio) propanenitrile
CID 12670660

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile (CID 86642971) is 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile is N#CCSCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile?
The InChIKey is LMDDJLKUSSGUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NS/c7-6(8,9)2-1-4-11-5-3-10/h1-2,4-5H2.
What are the key properties of 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile?
2-(4,4,4-trifluorobutylsulfanyl)acetonitrile has a molecular weight of 183.20 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfanyl)acetonitrile is sourced from PubChem (CID 86642971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).