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

C8H6F9NOS — CID 86642967

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile
SMILESN#CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NOS/c9-5(10,1-3-20(19)4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2
InChIKeyGQDFWGIPNDMXJM-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.12
Rot. Bonds6

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

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile (PubChem CID 86642967) has the molecular formula C8H6F9NOS and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile
PubChem CID86642967
Molecular FormulaC8H6F9NOS
Molecular Weight335.19 g/mol
Exact Mass335.00
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile
SMILESN#CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NOS/c9-5(10,1-3-20(19)4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2
InChIKeyGQDFWGIPNDMXJM-UHFFFAOYSA-N
XLogP3.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,3,4,4,5,5,6,6,6-Nonafluorohexylthio)acetonitrile
CID 13250834
(3,3,4,4,5,5,5-Heptafluoro-pentane-1-sulfonyl)-acetonitrile
CID 57425695
4,4,5,5,6,6,6-Heptafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanenitrile
CID 57788344
5,5,6,6,6-Pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile
CID 57788398
4,4,5,5,6,6,6-Heptafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanenitrile
CID 57788427
(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)acetonitrile
CID 86642968
2-(3,3,3-Trifluoropropylsulfinyl)acetonitrile
CID 87324735
2-(3,3-Difluoropropylsulfinyl)acetonitrile
CID 87341675
2,3,3,4,4-Pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile
CID 141172567

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile (CID 86642967) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile is N#CCS(=O)CCC(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-nonafluorohexylsulfinyl)acetonitrile?
The InChIKey is GQDFWGIPNDMXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9NOS/c9-5(10,1-3-20(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-nonafluorohexylsulfinyl)acetonitrile?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)acetonitrile has a molecular weight of 335.19 g/mol, XLogP of 3.12, 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-nonafluorohexylsulfinyl)acetonitrile is sourced from PubChem (CID 86642967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).