2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile

C5H6F3NO2S2 — CID 86673275

IUPAC2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)CCSC(F)(F)F
InChIInChI=1S/C5H6F3NO2S2/c6-5(7,8)12-2-4-13(10,11)3-1-9/h2-4H2
InChIKeyAAZFGKKSUXUHTE-UHFFFAOYSA-N
MW233.24 g/mol
LogP1.18
Rot. Bonds4

About 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile

2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile (PubChem CID 86673275) has the molecular formula C5H6F3NO2S2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile
PubChem CID86673275
Molecular FormulaC5H6F3NO2S2
Molecular Weight233.24 g/mol
Exact Mass232.98
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)CCSC(F)(F)F
InChIInChI=1S/C5H6F3NO2S2/c6-5(7,8)12-2-4-13(10,11)3-1-9/h2-4H2
InChIKeyAAZFGKKSUXUHTE-UHFFFAOYSA-N
XLogP1.18
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile (CID 86673275) is 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile is N#CCS(=O)(=O)CCSC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile?
The InChIKey is AAZFGKKSUXUHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2S2/c6-5(7,8)12-2-4-13(10,11)3-1-9/h2-4H2.
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile?
2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile has a molecular weight of 233.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylsulfonyl]acetonitrile is sourced from PubChem (CID 86673275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).