ethane;7-methyl-1,2,3-benzothiadiazole

C9H12N2S — CID 145493236

IUPACethane;7-methyl-1,2,3-benzothiadiazole
SMILESCC.Cc1cccc2nnsc12
InChIInChI=1S/C7H6N2S.C2H6/c1-5-3-2-4-6-7(5)10-9-8-6;1-2/h2-4H,1H3;1-2H3
InChIKeyXAXIRQQGHWGJBO-UHFFFAOYSA-N
MW180.28 g/mol
LogP3.03
Rot. Bonds

About ethane;7-methyl-1,2,3-benzothiadiazole

ethane;7-methyl-1,2,3-benzothiadiazole (PubChem CID 145493236) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is ethane;7-methyl-1,2,3-benzothiadiazole.

Molecular Properties

Compound Nameethane;7-methyl-1,2,3-benzothiadiazole
PubChem CID145493236
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Nameethane;7-methyl-1,2,3-benzothiadiazole
SMILESCC.Cc1cccc2nnsc12
InChIInChI=1S/C7H6N2S.C2H6/c1-5-3-2-4-6-7(5)10-9-8-6;1-2/h2-4H,1H3;1-2H3
InChIKeyXAXIRQQGHWGJBO-UHFFFAOYSA-N
XLogP3.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3-benzothiadiazol-7-ol
CID 83680193
7-bromo-1,2,3-benzothiadiazole
CID 66760521
1,2,3-benzothiadiazole-7-carbonyl bromide
CID 22123562
1,2,3-benzothiadiazole-7-carboxylate
CID 19065831
1,2,3-benzothiadiazol-7-ylmethanamine
CID 19784590
(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CID 159390783
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzothiadiazole
CID 66760682
ethane;7-methyl-1,3-benzothiazol-2-amine
CID 145229786
methanethioyl 1,2,3-benzothiadiazole-7-carboxylate
CID 21192882
N-phenyl-1,2,3-benzothiadiazole-7-carboxamide
CID 22403366
4-(thiadiazolo[5,4-c]pyridin-4-ylmethyl)thiadiazolo[5,4-c]pyridine
CID 130317940
ethane;7-methyl-1-benzothiophene
CID 143012583

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-1,2,3-benzothiadiazole?
The IUPAC name of ethane;7-methyl-1,2,3-benzothiadiazole (CID 145493236) is ethane;7-methyl-1,2,3-benzothiadiazole.
What is the SMILES notation for ethane;7-methyl-1,2,3-benzothiadiazole?
The canonical SMILES for ethane;7-methyl-1,2,3-benzothiadiazole is CC.Cc1cccc2nnsc12.
What is the InChIKey of ethane;7-methyl-1,2,3-benzothiadiazole?
The InChIKey is XAXIRQQGHWGJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S.C2H6/c1-5-3-2-4-6-7(5)10-9-8-6;1-2/h2-4H,1H3;1-2H3.
What are the key properties of ethane;7-methyl-1,2,3-benzothiadiazole?
ethane;7-methyl-1,2,3-benzothiadiazole has a molecular weight of 180.28 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-1,2,3-benzothiadiazole is sourced from PubChem (CID 145493236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).