4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid

C8H6N2OS2 — CID 18427359

IUPAC4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid
SMILESCc1ccc(C(=O)S)c2snnc12
InChIInChI=1S/C8H6N2OS2/c1-4-2-3-5(8(11)12)7-6(4)9-10-13-7/h2-3H,1H3,(H,11,12)
InChIKeyODZLRQYEIWTUEH-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.07
Rot. Bonds1

About 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid

4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid (PubChem CID 18427359) has the molecular formula C8H6N2OS2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid.

Molecular Properties

Compound Name4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid
PubChem CID18427359
Molecular FormulaC8H6N2OS2
Molecular Weight210.28 g/mol
Exact Mass209.99
IUPAC Name4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid
SMILESCc1ccc(C(=O)S)c2snnc12
InChIInChI=1S/C8H6N2OS2/c1-4-2-3-5(8(11)12)7-6(4)9-10-13-7/h2-3H,1H3,(H,11,12)
InChIKeyODZLRQYEIWTUEH-UHFFFAOYSA-N
XLogP2.07
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Acibenzolar-S-Methyl
CID 86412
Acibenzolar
CID 10171321
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
Benzo[d][1,2,3]thiadiazole-7-carbaldehyde
CID 14835681
Benzothiadiazole carbaldehyde
CID 14855317
1,2,3-Benzothiadiazole-7-carbonyl chloride
CID 18377607
S-methyl 1,2,3-benzothiadiazole-4-carbothioate
CID 54158374
4,4'-(Benzothiadiazole-4,7-diyl)dibenzaldehyde
CID 166643289
4-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096446
1-(1,2,3-Benzothiadiazol-5-yl)ethanone
CID 12609212
S-ethyl 1,2,3-benzothiadiazole-7-carbothioate
CID 19087999
S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate
CID 19088002

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid?
The IUPAC name of 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid (CID 18427359) is 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid.
What is the SMILES notation for 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid?
The canonical SMILES for 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid is Cc1ccc(C(=O)S)c2snnc12.
What is the InChIKey of 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid?
The InChIKey is ODZLRQYEIWTUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS2/c1-4-2-3-5(8(11)12)7-6(4)9-10-13-7/h2-3H,1H3,(H,11,12).
What are the key properties of 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid?
4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid has a molecular weight of 210.28 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid is sourced from PubChem (CID 18427359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).