2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile

C5H2F7NS — CID 154277019

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile
SMILESN#CCSC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F7NS/c6-3(7,4(8,9)10)5(11,12)14-2-1-13/h2H2
InChIKeyUWEJESDQLOFVGO-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.03
Rot. Bonds3

About 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile

2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile (PubChem CID 154277019) has the molecular formula C5H2F7NS and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile
PubChem CID154277019
Molecular FormulaC5H2F7NS
Molecular Weight241.13 g/mol
Exact Mass240.98
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile
SMILESN#CCSC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F7NS/c6-3(7,4(8,9)10)5(11,12)14-2-1-13/h2H2
InChIKeyUWEJESDQLOFVGO-UHFFFAOYSA-N
XLogP3.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile (CID 154277019) is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile is N#CCSC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile?
The InChIKey is UWEJESDQLOFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F7NS/c6-3(7,4(8,9)10)5(11,12)14-2-1-13/h2H2.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile?
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile has a molecular weight of 241.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 154277019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).