2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride

C9H6ClF3N2O2S2 — CID 79877291

IUPAC2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride
SMILESN#Cc1ccc(C(F)(F)F)nc1SCCS(=O)(=O)Cl
InChIInChI=1S/C9H6ClF3N2O2S2/c10-19(16,17)4-3-18-8-6(5-14)1-2-7(15-8)9(11,12)13/h1-2H,3-4H2
InChIKeyWDXTVIVZADHXJM-UHFFFAOYSA-N
MW330.74 g/mol
LogP2.63
Rot. Bonds4

About 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride

2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride (PubChem CID 79877291) has the molecular formula C9H6ClF3N2O2S2 and a molecular weight of 330.74 g/mol. Its IUPAC name is 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride
PubChem CID79877291
Molecular FormulaC9H6ClF3N2O2S2
Molecular Weight330.74 g/mol
Exact Mass329.95
IUPAC Name2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride
SMILESN#Cc1ccc(C(F)(F)F)nc1SCCS(=O)(=O)Cl
InChIInChI=1S/C9H6ClF3N2O2S2/c10-19(16,17)4-3-18-8-6(5-14)1-2-7(15-8)9(11,12)13/h1-2H,3-4H2
InChIKeyWDXTVIVZADHXJM-UHFFFAOYSA-N
XLogP2.63
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride?
The IUPAC name of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride (CID 79877291) is 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride?
The canonical SMILES for 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride is N#Cc1ccc(C(F)(F)F)nc1SCCS(=O)(=O)Cl.
What is the InChIKey of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride?
The InChIKey is WDXTVIVZADHXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O2S2/c10-19(16,17)4-3-18-8-6(5-14)1-2-7(15-8)9(11,12)13/h1-2H,3-4H2.
What are the key properties of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride?
2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride has a molecular weight of 330.74 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride is sourced from PubChem (CID 79877291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).