2-(2,2-difluoroethylsulfanyl)acetonitrile

C4H5F2NS — CID 84648299

IUPAC2-(2,2-difluoroethylsulfanyl)acetonitrile
SMILESN#CCSCC(F)F
InChIInChI=1S/C4H5F2NS/c5-4(6)3-8-2-1-7/h4H,2-3H2
InChIKeyMZABIRCZQTXOLE-UHFFFAOYSA-N
MW137.15 g/mol
LogP1.51
Rot. Bonds3

About 2-(2,2-difluoroethylsulfanyl)acetonitrile

2-(2,2-difluoroethylsulfanyl)acetonitrile (PubChem CID 84648299) has the molecular formula C4H5F2NS and a molecular weight of 137.15 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfanyl)acetonitrile
PubChem CID84648299
Molecular FormulaC4H5F2NS
Molecular Weight137.15 g/mol
Exact Mass137.01
IUPAC Name2-(2,2-difluoroethylsulfanyl)acetonitrile
SMILESN#CCSCC(F)F
InChIInChI=1S/C4H5F2NS/c5-4(6)3-8-2-1-7/h4H,2-3H2
InChIKeyMZABIRCZQTXOLE-UHFFFAOYSA-N
XLogP1.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.15
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfanyl)acetonitrile?
The IUPAC name of 2-(2,2-difluoroethylsulfanyl)acetonitrile (CID 84648299) is 2-(2,2-difluoroethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(2,2-difluoroethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(2,2-difluoroethylsulfanyl)acetonitrile is N#CCSCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylsulfanyl)acetonitrile?
The InChIKey is MZABIRCZQTXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NS/c5-4(6)3-8-2-1-7/h4H,2-3H2.
What are the key properties of 2-(2,2-difluoroethylsulfanyl)acetonitrile?
2-(2,2-difluoroethylsulfanyl)acetonitrile has a molecular weight of 137.15 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfanyl)acetonitrile is sourced from PubChem (CID 84648299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).