2-ethylsulfanyl-2,2-difluoroacetonitrile

C4H5F2NS — CID 83107377

IUPAC2-ethylsulfanyl-2,2-difluoroacetonitrile
SMILESCCSC(F)(F)C#N
InChIInChI=1S/C4H5F2NS/c1-2-8-4(5,6)3-7/h2H2,1H3
InChIKeyYZBZEHQEKHATBA-UHFFFAOYSA-N
MW137.15 g/mol
LogP1.86
Rot. Bonds2

About 2-ethylsulfanyl-2,2-difluoroacetonitrile

2-ethylsulfanyl-2,2-difluoroacetonitrile (PubChem CID 83107377) has the molecular formula C4H5F2NS and a molecular weight of 137.15 g/mol. Its IUPAC name is 2-ethylsulfanyl-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-2,2-difluoroacetonitrile
PubChem CID83107377
Molecular FormulaC4H5F2NS
Molecular Weight137.15 g/mol
Exact Mass137.01
IUPAC Name2-ethylsulfanyl-2,2-difluoroacetonitrile
SMILESCCSC(F)(F)C#N
InChIInChI=1S/C4H5F2NS/c1-2-8-4(5,6)3-7/h2H2,1H3
InChIKeyYZBZEHQEKHATBA-UHFFFAOYSA-N
XLogP1.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.15
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
3,3,3-Trifluoro-2-methylsulfanylpropanenitrile
CID 15655253
[(2,2,2-Trifluoroethyl)sulfanyl]acetonitrile
CID 21816791
Pentafluoroethylsulfanyl-acetonitrile
CID 75530359
2-Ethylsulfanyl-3,3,3-trifluoropropanenitrile
CID 79560673
3,3,3-Trifluoro-2-propylsulfanylpropanenitrile
CID 79560759
3,3,3-Trifluoro-2-propan-2-ylsulfanylpropanenitrile
CID 79560760
2-Tert-butylsulfanyl-3,3,3-trifluoropropanenitrile
CID 79560761

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2,2-difluoroacetonitrile?
The IUPAC name of 2-ethylsulfanyl-2,2-difluoroacetonitrile (CID 83107377) is 2-ethylsulfanyl-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-ethylsulfanyl-2,2-difluoroacetonitrile?
The canonical SMILES for 2-ethylsulfanyl-2,2-difluoroacetonitrile is CCSC(F)(F)C#N.
What is the InChIKey of 2-ethylsulfanyl-2,2-difluoroacetonitrile?
The InChIKey is YZBZEHQEKHATBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NS/c1-2-8-4(5,6)3-7/h2H2,1H3.
What are the key properties of 2-ethylsulfanyl-2,2-difluoroacetonitrile?
2-ethylsulfanyl-2,2-difluoroacetonitrile has a molecular weight of 137.15 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2,2-difluoroacetonitrile is sourced from PubChem (CID 83107377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).