S-ethyl 1,2,3-benzothiadiazole-7-carbothioate

C9H8N2OS2 — CID 19087999

IUPACS-ethyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCCSC(=O)c1cccc2nnsc12
InChIInChI=1S/C9H8N2OS2/c1-2-13-9(12)6-4-3-5-7-8(6)14-11-10-7/h3-5H,2H2,1H3
InChIKeyZTPWUCVHYBTHDQ-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.58
Rot. Bonds2

About S-ethyl 1,2,3-benzothiadiazole-7-carbothioate

S-ethyl 1,2,3-benzothiadiazole-7-carbothioate (PubChem CID 19087999) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is S-ethyl 1,2,3-benzothiadiazole-7-carbothioate.

Molecular Properties

Compound NameS-ethyl 1,2,3-benzothiadiazole-7-carbothioate
PubChem CID19087999
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC NameS-ethyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCCSC(=O)c1cccc2nnsc12
InChIInChI=1S/C9H8N2OS2/c1-2-13-9(12)6-4-3-5-7-8(6)14-11-10-7/h3-5H,2H2,1H3
InChIKeyZTPWUCVHYBTHDQ-UHFFFAOYSA-N
XLogP2.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acibenzolar-S-Methyl
CID 86412
Acibenzolar
CID 10171321
1,2,3-Benzothiadiazol-5-yl(1,4-thiazinan-4-yl)methanone
CID 707551
1,2,3-Benzothiadiazole-5-carbaldehyde
CID 18504697
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
Benzo[d][1,2,3]thiadiazole-7-carbaldehyde
CID 14835681
1,2,3-Benzothiadiazole-7-carbonyl chloride
CID 18377607
6-Methylsulfanyl-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096439
S-methyl 1,2,3-benzothiadiazole-4-carbothioate
CID 54158374
Methyl 1,2,3-benzothiadiazole-7-carbodithioate
CID 19087997
5-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096432
4-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096446

Frequently Asked Questions

What is the IUPAC name of S-ethyl 1,2,3-benzothiadiazole-7-carbothioate?
The IUPAC name of S-ethyl 1,2,3-benzothiadiazole-7-carbothioate (CID 19087999) is S-ethyl 1,2,3-benzothiadiazole-7-carbothioate.
What is the SMILES notation for S-ethyl 1,2,3-benzothiadiazole-7-carbothioate?
The canonical SMILES for S-ethyl 1,2,3-benzothiadiazole-7-carbothioate is CCSC(=O)c1cccc2nnsc12.
What is the InChIKey of S-ethyl 1,2,3-benzothiadiazole-7-carbothioate?
The InChIKey is ZTPWUCVHYBTHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-2-13-9(12)6-4-3-5-7-8(6)14-11-10-7/h3-5H,2H2,1H3.
What are the key properties of S-ethyl 1,2,3-benzothiadiazole-7-carbothioate?
S-ethyl 1,2,3-benzothiadiazole-7-carbothioate has a molecular weight of 224.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 1,2,3-benzothiadiazole-7-carbothioate is sourced from PubChem (CID 19087999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).