2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile

C7H5F8NS — CID 87324885

IUPAC2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile
SMILESN#CCSC(F)C(F)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C7H5F8NS/c8-3(4(9)17-2-1-16)6(12,5(10)11)7(13,14)15/h3-5H,2H2
InChIKeyPTKWRFLZUGCDBV-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.41
Rot. Bonds5

About 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile

2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile (PubChem CID 87324885) has the molecular formula C7H5F8NS and a molecular weight of 287.18 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile
PubChem CID87324885
Molecular FormulaC7H5F8NS
Molecular Weight287.18 g/mol
Exact Mass287.00
IUPAC Name2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile
SMILESN#CCSC(F)C(F)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C7H5F8NS/c8-3(4(9)17-2-1-16)6(12,5(10)11)7(13,14)15/h3-5H,2H2
InChIKeyPTKWRFLZUGCDBV-UHFFFAOYSA-N
XLogP3.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate
CID 58901158
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-(3,3,4,4,5,5,5-Heptafluoropentylsulfanyl)acetonitrile
CID 89358166
3-Pentafluoroethylsulfanyl-propionitrile
CID 75530368
2,2-Difluoro-2-propylsulfanylacetonitrile
CID 83107490
2-(2,2-Difluoropropylsulfanyl)acetonitrile
CID 84649506
2-[4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetonitrile
CID 153652120
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfanyl)acetonitrile
CID 154277019

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile (CID 87324885) is 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile is N#CCSC(F)C(F)C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile?
The InChIKey is PTKWRFLZUGCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F8NS/c8-3(4(9)17-2-1-16)6(12,5(10)11)7(13,14)15/h3-5H,2H2.
What are the key properties of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile?
2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile has a molecular weight of 287.18 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile is sourced from PubChem (CID 87324885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).