tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane

C21H33F3N2SSn — CID 158376816

IUPACtributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1c(C(F)(F)F)c(C)c(C)c2nsnc12
InChIInChI=1S/C9H6F3N2S.3C4H9.Sn/c1-4-5(2)8-7(13-15-14-8)3-6(4)9(10,11)12;3*1-3-4-2;/h1-2H3;3*1,3-4H2,2H3;
InChIKeyWZZNWQPYEDMPJI-UHFFFAOYSA-N
MW521.28 g/mol
LogP7.38
Rot. Bonds10

About tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane

tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane (PubChem CID 158376816) has the molecular formula C21H33F3N2SSn and a molecular weight of 521.28 g/mol. Its IUPAC name is tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane.

Molecular Properties

Compound Nametributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane
PubChem CID158376816
Molecular FormulaC21H33F3N2SSn
Molecular Weight521.28 g/mol
Exact Mass522.13
IUPAC Nametributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1c(C(F)(F)F)c(C)c(C)c2nsnc12
InChIInChI=1S/C9H6F3N2S.3C4H9.Sn/c1-4-5(2)8-7(13-15-14-8)3-6(4)9(10,11)12;3*1-3-4-2;/h1-2H3;3*1,3-4H2,2H3;
InChIKeyWZZNWQPYEDMPJI-UHFFFAOYSA-N
XLogP7.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.28
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzoxadiazol-4-yl]-trimethylstannane
CID 160703767
4,7-bis(1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-2,1,3-benzothiadiazole;[4-dimethoxyboranyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-7-yl]-dimethylborane;tributyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane;trimethyl-[7-methyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane
CID 158343469
tributyl-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]stannane
CID 155702470
5,6-difluoro-4,7-dimethyl-2,1,3-benzothiadiazole
CID 58037133
tributyl-(3,5-dimethyl-1H-pyrazol-4-yl)stannane
CID 15738842
tributyl-(3-methyl-1,2,4-thiadiazol-5-yl)stannane
CID 59693891
tributyl-(3,5-dichloro-2,4,6-trifluorophenyl)stannane
CID 86204959
dibutyl-(2-methyl-1,3-thiazol-5-yl)-propylstannane
CID 145083761
tributyl-[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]stannane
CID 140742860
7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole
CID 89399713
tributyl-[5-[tris(5-tributylstannylthiophen-2-yl)methyl]thiophen-2-yl]stannane
CID 139255137
tributyl-(13,13,26,26-tetradodecyl-23-tributylstannyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane
CID 176857334

Frequently Asked Questions

What is the IUPAC name of tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane?
The IUPAC name of tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane (CID 158376816) is tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane.
What is the SMILES notation for tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane?
The canonical SMILES for tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1c(C(F)(F)F)c(C)c(C)c2nsnc12.
What is the InChIKey of tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane?
The InChIKey is WZZNWQPYEDMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N2S.3C4H9.Sn/c1-4-5(2)8-7(13-15-14-8)3-6(4)9(10,11)12;3*1-3-4-2;/h1-2H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane?
tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane has a molecular weight of 521.28 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[6,7-dimethyl-5-(trifluoromethyl)-2,1,3-benzothiadiazol-4-yl]stannane is sourced from PubChem (CID 158376816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).