methanethioyl 1,2,3-benzothiadiazole-7-carboxylate

C8H4N2O2S2 — CID 21192882

IUPACmethanethioyl 1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C(OC=S)c1cccc2nnsc12
InChIInChI=1S/C8H4N2O2S2/c11-8(12-4-13)5-2-1-3-6-7(5)14-10-9-6/h1-4H
InChIKeyGVKSAUGWPQSLCC-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.81
Rot. Bonds2

About methanethioyl 1,2,3-benzothiadiazole-7-carboxylate

methanethioyl 1,2,3-benzothiadiazole-7-carboxylate (PubChem CID 21192882) has the molecular formula C8H4N2O2S2 and a molecular weight of 224.27 g/mol. Its IUPAC name is methanethioyl 1,2,3-benzothiadiazole-7-carboxylate.

Molecular Properties

Compound Namemethanethioyl 1,2,3-benzothiadiazole-7-carboxylate
PubChem CID21192882
Molecular FormulaC8H4N2O2S2
Molecular Weight224.27 g/mol
Exact Mass223.97
IUPAC Namemethanethioyl 1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C(OC=S)c1cccc2nnsc12
InChIInChI=1S/C8H4N2O2S2/c11-8(12-4-13)5-2-1-3-6-7(5)14-10-9-6/h1-4H
InChIKeyGVKSAUGWPQSLCC-UHFFFAOYSA-N
XLogP1.81
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanethioyl 1,2,3-benzothiadiazole-7-carboxylate?
The IUPAC name of methanethioyl 1,2,3-benzothiadiazole-7-carboxylate (CID 21192882) is methanethioyl 1,2,3-benzothiadiazole-7-carboxylate.
What is the SMILES notation for methanethioyl 1,2,3-benzothiadiazole-7-carboxylate?
The canonical SMILES for methanethioyl 1,2,3-benzothiadiazole-7-carboxylate is O=C(OC=S)c1cccc2nnsc12.
What is the InChIKey of methanethioyl 1,2,3-benzothiadiazole-7-carboxylate?
The InChIKey is GVKSAUGWPQSLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2S2/c11-8(12-4-13)5-2-1-3-6-7(5)14-10-9-6/h1-4H.
What are the key properties of methanethioyl 1,2,3-benzothiadiazole-7-carboxylate?
methanethioyl 1,2,3-benzothiadiazole-7-carboxylate has a molecular weight of 224.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioyl 1,2,3-benzothiadiazole-7-carboxylate is sourced from PubChem (CID 21192882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).