5-nitro-1,2,3-benzothiadiazole-4-thiol

C6H3N3O2S2 — CID 175072962

IUPAC5-nitro-1,2,3-benzothiadiazole-4-thiol
SMILESO=[N+]([O-])c1ccc2snnc2c1S
InChIInChI=1S/C6H3N3O2S2/c10-9(11)3-1-2-4-5(6(3)12)7-8-13-4/h1-2,12H
InChIKeyMPLQQTYODUCSAF-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.89
Rot. Bonds1

About 5-nitro-1,2,3-benzothiadiazole-4-thiol

5-nitro-1,2,3-benzothiadiazole-4-thiol (PubChem CID 175072962) has the molecular formula C6H3N3O2S2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-nitro-1,2,3-benzothiadiazole-4-thiol.

Molecular Properties

Compound Name5-nitro-1,2,3-benzothiadiazole-4-thiol
PubChem CID175072962
Molecular FormulaC6H3N3O2S2
Molecular Weight213.24 g/mol
Exact Mass212.97
IUPAC Name5-nitro-1,2,3-benzothiadiazole-4-thiol
SMILESO=[N+]([O-])c1ccc2snnc2c1S
InChIInChI=1S/C6H3N3O2S2/c10-9(11)3-1-2-4-5(6(3)12)7-8-13-4/h1-2,12H
InChIKeyMPLQQTYODUCSAF-UHFFFAOYSA-N
XLogP1.89
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,2,3-benzothiadiazole-4-thiol?
The IUPAC name of 5-nitro-1,2,3-benzothiadiazole-4-thiol (CID 175072962) is 5-nitro-1,2,3-benzothiadiazole-4-thiol.
What is the SMILES notation for 5-nitro-1,2,3-benzothiadiazole-4-thiol?
The canonical SMILES for 5-nitro-1,2,3-benzothiadiazole-4-thiol is O=[N+]([O-])c1ccc2snnc2c1S.
What is the InChIKey of 5-nitro-1,2,3-benzothiadiazole-4-thiol?
The InChIKey is MPLQQTYODUCSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O2S2/c10-9(11)3-1-2-4-5(6(3)12)7-8-13-4/h1-2,12H.
What are the key properties of 5-nitro-1,2,3-benzothiadiazole-4-thiol?
5-nitro-1,2,3-benzothiadiazole-4-thiol has a molecular weight of 213.24 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,2,3-benzothiadiazole-4-thiol is sourced from PubChem (CID 175072962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).