7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C10H8ClF3N2O2S2 — CID 134098203

IUPAC7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CSCC(F)(F)F)Nc2ccc(Cl)cc21
InChIInChI=1S/C10H8ClF3N2O2S2/c11-6-1-2-7-8(3-6)20(17,18)16-9(15-7)4-19-5-10(12,13)14/h1-3H,4-5H2,(H,15,16)
InChIKeyZKHTWFWJBCYLPL-UHFFFAOYSA-N
MW344.77 g/mol
LogP3.15
Rot. Bonds3

About 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 134098203) has the molecular formula C10H8ClF3N2O2S2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID134098203
Molecular FormulaC10H8ClF3N2O2S2
Molecular Weight344.77 g/mol
Exact Mass343.97
IUPAC Name7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CSCC(F)(F)F)Nc2ccc(Cl)cc21
InChIInChI=1S/C10H8ClF3N2O2S2/c11-6-1-2-7-8(3-6)20(17,18)16-9(15-7)4-19-5-10(12,13)14/h1-3H,4-5H2,(H,15,16)
InChIKeyZKHTWFWJBCYLPL-UHFFFAOYSA-N
XLogP3.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 134098203) is 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CSCC(F)(F)F)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is ZKHTWFWJBCYLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O2S2/c11-6-1-2-7-8(3-6)20(17,18)16-9(15-7)4-19-5-10(12,13)14/h1-3H,4-5H2,(H,15,16).
What are the key properties of 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 344.77 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 134098203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).