2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile

C8H6F9NS — CID 13250834

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NS/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2
InChIKeyPVKLYZDSPFTBKO-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.10
Rot. Bonds6

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile (PubChem CID 13250834) has the molecular formula C8H6F9NS and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile
PubChem CID13250834
Molecular FormulaC8H6F9NS
Molecular Weight319.19 g/mol
Exact Mass319.01
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NS/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2
InChIKeyPVKLYZDSPFTBKO-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile (CID 13250834) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile is N#CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile?
The InChIKey is PVKLYZDSPFTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9NS/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile has a molecular weight of 319.19 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile is sourced from PubChem (CID 13250834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).