2,2-difluoro-2-propylsulfanylacetonitrile

C5H7F2NS — CID 83107490

IUPAC2,2-difluoro-2-propylsulfanylacetonitrile
SMILESCCCSC(F)(F)C#N
InChIInChI=1S/C5H7F2NS/c1-2-3-9-5(6,7)4-8/h2-3H2,1H3
InChIKeyPJEOEVSZJNKCOW-UHFFFAOYSA-N
MW151.18 g/mol
LogP2.25
Rot. Bonds3

About 2,2-difluoro-2-propylsulfanylacetonitrile

2,2-difluoro-2-propylsulfanylacetonitrile (PubChem CID 83107490) has the molecular formula C5H7F2NS and a molecular weight of 151.18 g/mol. Its IUPAC name is 2,2-difluoro-2-propylsulfanylacetonitrile.

Molecular Properties

Compound Name2,2-difluoro-2-propylsulfanylacetonitrile
PubChem CID83107490
Molecular FormulaC5H7F2NS
Molecular Weight151.18 g/mol
Exact Mass151.03
IUPAC Name2,2-difluoro-2-propylsulfanylacetonitrile
SMILESCCCSC(F)(F)C#N
InChIInChI=1S/C5H7F2NS/c1-2-3-9-5(6,7)4-8/h2-3H2,1H3
InChIKeyPJEOEVSZJNKCOW-UHFFFAOYSA-N
XLogP2.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-propylsulfanylacetonitrile?
The IUPAC name of 2,2-difluoro-2-propylsulfanylacetonitrile (CID 83107490) is 2,2-difluoro-2-propylsulfanylacetonitrile.
What is the SMILES notation for 2,2-difluoro-2-propylsulfanylacetonitrile?
The canonical SMILES for 2,2-difluoro-2-propylsulfanylacetonitrile is CCCSC(F)(F)C#N.
What is the InChIKey of 2,2-difluoro-2-propylsulfanylacetonitrile?
The InChIKey is PJEOEVSZJNKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NS/c1-2-3-9-5(6,7)4-8/h2-3H2,1H3.
What are the key properties of 2,2-difluoro-2-propylsulfanylacetonitrile?
2,2-difluoro-2-propylsulfanylacetonitrile has a molecular weight of 151.18 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-propylsulfanylacetonitrile is sourced from PubChem (CID 83107490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).