2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

C8H6F3NO4S2 — CID 166929005

IUPAC2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESCN1S(=O)(=O)c2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C8H6F3NO4S2/c1-12-17(13,14)6-4-2-3-5(8(9,10)11)7(6)18(12,15)16/h2-4H,1H3
InChIKeyGOQHCAMWNXRDOT-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.03
Rot. Bonds

About 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (PubChem CID 166929005) has the molecular formula C8H6F3NO4S2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
PubChem CID166929005
Molecular FormulaC8H6F3NO4S2
Molecular Weight301.27 g/mol
Exact Mass300.97
IUPAC Name2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESCN1S(=O)(=O)c2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C8H6F3NO4S2/c1-12-17(13,14)6-4-2-3-5(8(9,10)11)7(6)18(12,15)16/h2-4H,1H3
InChIKeyGOQHCAMWNXRDOT-UHFFFAOYSA-N
XLogP1.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (CID 166929005) is 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is CN1S(=O)(=O)c2cccc(C(F)(F)F)c2S1(=O)=O.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The InChIKey is GOQHCAMWNXRDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4S2/c1-12-17(13,14)6-4-2-3-5(8(9,10)11)7(6)18(12,15)16/h2-4H,1H3.
What are the key properties of 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide has a molecular weight of 301.27 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is sourced from PubChem (CID 166929005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).