methyl 1,2,3-benzothiadiazole-7-carbodithioate

C8H6N2S3 — CID 19087997

IUPACmethyl 1,2,3-benzothiadiazole-7-carbodithioate
SMILESCSC(=S)c1cccc2nnsc12
InChIInChI=1S/C8H6N2S3/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
InChIKeyJGVNRDZUJSGGPO-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.73
Rot. Bonds1

About methyl 1,2,3-benzothiadiazole-7-carbodithioate

methyl 1,2,3-benzothiadiazole-7-carbodithioate (PubChem CID 19087997) has the molecular formula C8H6N2S3 and a molecular weight of 226.35 g/mol. Its IUPAC name is methyl 1,2,3-benzothiadiazole-7-carbodithioate.

Molecular Properties

Compound Namemethyl 1,2,3-benzothiadiazole-7-carbodithioate
PubChem CID19087997
Molecular FormulaC8H6N2S3
Molecular Weight226.35 g/mol
Exact Mass225.97
IUPAC Namemethyl 1,2,3-benzothiadiazole-7-carbodithioate
SMILESCSC(=S)c1cccc2nnsc12
InChIInChI=1S/C8H6N2S3/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
InChIKeyJGVNRDZUJSGGPO-UHFFFAOYSA-N
XLogP2.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1,2,3-benzothiadiazole-7-carbodithioate?
The IUPAC name of methyl 1,2,3-benzothiadiazole-7-carbodithioate (CID 19087997) is methyl 1,2,3-benzothiadiazole-7-carbodithioate.
What is the SMILES notation for methyl 1,2,3-benzothiadiazole-7-carbodithioate?
The canonical SMILES for methyl 1,2,3-benzothiadiazole-7-carbodithioate is CSC(=S)c1cccc2nnsc12.
What is the InChIKey of methyl 1,2,3-benzothiadiazole-7-carbodithioate?
The InChIKey is JGVNRDZUJSGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S3/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3.
What are the key properties of methyl 1,2,3-benzothiadiazole-7-carbodithioate?
methyl 1,2,3-benzothiadiazole-7-carbodithioate has a molecular weight of 226.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3-benzothiadiazole-7-carbodithioate is sourced from PubChem (CID 19087997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).