2-(3,3-difluoropropylsulfanyl)acetonitrile

C5H7F2NS — CID 84649507

IUPAC2-(3,3-difluoropropylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)F
InChIInChI=1S/C5H7F2NS/c6-5(7)1-3-9-4-2-8/h5H,1,3-4H2
InChIKeyVBTDETUCZDUOJE-UHFFFAOYSA-N
MW151.18 g/mol
LogP1.90
Rot. Bonds4

About 2-(3,3-difluoropropylsulfanyl)acetonitrile

2-(3,3-difluoropropylsulfanyl)acetonitrile (PubChem CID 84649507) has the molecular formula C5H7F2NS and a molecular weight of 151.18 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfanyl)acetonitrile
PubChem CID84649507
Molecular FormulaC5H7F2NS
Molecular Weight151.18 g/mol
Exact Mass151.03
IUPAC Name2-(3,3-difluoropropylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)F
InChIInChI=1S/C5H7F2NS/c6-5(7)1-3-9-4-2-8/h5H,1,3-4H2
InChIKeyVBTDETUCZDUOJE-UHFFFAOYSA-N
XLogP1.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 51.90
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

(3,3,4,4,5,5,6,6,6-Nonafluorohexylthio)acetonitrile
CID 13250834
(4,4,4-Trifluorobutyl)thiocyanate
CID 22725685
2-(3-Fluoropropylsulfanyl)acetonitrile
CID 84648190
(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-(3,3,3-Trifluoropropylsulfinyl)acetonitrile
CID 87324735
2-[3-(Difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfanylacetonitrile
CID 87324885
2-(3,3-Difluoropropylsulfinyl)acetonitrile
CID 87341675
2-(3,3,3-Trifluoropropylsulfanyl)propanenitrile
CID 88864473
2-(3,3,4,4,5,5,5-Heptafluoropentylsulfanyl)acetonitrile
CID 89358166

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(3,3-difluoropropylsulfanyl)acetonitrile (CID 84649507) is 2-(3,3-difluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3,3-difluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3,3-difluoropropylsulfanyl)acetonitrile is N#CCSCCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfanyl)acetonitrile?
The InChIKey is VBTDETUCZDUOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NS/c6-5(7)1-3-9-4-2-8/h5H,1,3-4H2.
What are the key properties of 2-(3,3-difluoropropylsulfanyl)acetonitrile?
2-(3,3-difluoropropylsulfanyl)acetonitrile has a molecular weight of 151.18 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 84649507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).