2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile

C8H10F3NO2S — CID 174552719

IUPAC2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile
SMILESC=CC(CCC(F)(F)F)S(=O)(=O)CC#N
InChIInChI=1S/C8H10F3NO2S/c1-2-7(3-4-8(9,10)11)15(13,14)6-5-12/h2,7H,1,3-4,6H2
InChIKeyPWUDLSJWHMHDNV-UHFFFAOYSA-N
MW241.23 g/mol
LogP1.82
Rot. Bonds5

About 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile

2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile (PubChem CID 174552719) has the molecular formula C8H10F3NO2S and a molecular weight of 241.23 g/mol. Its IUPAC name is 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile
PubChem CID174552719
Molecular FormulaC8H10F3NO2S
Molecular Weight241.23 g/mol
Exact Mass241.04
IUPAC Name2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile
SMILESC=CC(CCC(F)(F)F)S(=O)(=O)CC#N
InChIInChI=1S/C8H10F3NO2S/c1-2-7(3-4-8(9,10)11)15(13,14)6-5-12/h2,7H,1,3-4,6H2
InChIKeyPWUDLSJWHMHDNV-UHFFFAOYSA-N
XLogP1.82
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile?
The IUPAC name of 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile (CID 174552719) is 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile?
The canonical SMILES for 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile is C=CC(CCC(F)(F)F)S(=O)(=O)CC#N.
What is the InChIKey of 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile?
The InChIKey is PWUDLSJWHMHDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2S/c1-2-7(3-4-8(9,10)11)15(13,14)6-5-12/h2,7H,1,3-4,6H2.
What are the key properties of 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile?
2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile has a molecular weight of 241.23 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)acetonitrile is sourced from PubChem (CID 174552719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).