3H-1,2,3-benzodithiazol-3-ium chloride

C6H6ClNS2 — CID 88755983

IUPAC3H-1,2,3-benzodithiazol-3-ium chloride
SMILES[Cl-].c1ccc2c(c1)[NH2+]SS2
InChIInChI=1S/C6H5NS2.ClH/c1-2-4-6-5(3-1)7-9-8-6;/h1-4,7H;1H
InChIKeyMBHYGEPCCFYAQH-UHFFFAOYSA-N
MW191.71 g/mol
LogP-1.45
Rot. Bonds

About 3H-1,2,3-benzodithiazol-3-ium chloride

3H-1,2,3-benzodithiazol-3-ium chloride (PubChem CID 88755983) has the molecular formula C6H6ClNS2 and a molecular weight of 191.71 g/mol. Its IUPAC name is 3H-1,2,3-benzodithiazol-3-ium chloride.

Molecular Properties

Compound Name3H-1,2,3-benzodithiazol-3-ium chloride
PubChem CID88755983
Molecular FormulaC6H6ClNS2
Molecular Weight191.71 g/mol
Exact Mass190.96
IUPAC Name3H-1,2,3-benzodithiazol-3-ium chloride
SMILES[Cl-].c1ccc2c(c1)[NH2+]SS2
InChIInChI=1S/C6H5NS2.ClH/c1-2-4-6-5(3-1)7-9-8-6;/h1-4,7H;1H
InChIKeyMBHYGEPCCFYAQH-UHFFFAOYSA-N
XLogP-1.45
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.71
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-1,2,3-benzodithiazol-3-ium chloride?
The IUPAC name of 3H-1,2,3-benzodithiazol-3-ium chloride (CID 88755983) is 3H-1,2,3-benzodithiazol-3-ium chloride.
What is the SMILES notation for 3H-1,2,3-benzodithiazol-3-ium chloride?
The canonical SMILES for 3H-1,2,3-benzodithiazol-3-ium chloride is [Cl-].c1ccc2c(c1)[NH2+]SS2.
What is the InChIKey of 3H-1,2,3-benzodithiazol-3-ium chloride?
The InChIKey is MBHYGEPCCFYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS2.ClH/c1-2-4-6-5(3-1)7-9-8-6;/h1-4,7H;1H.
What are the key properties of 3H-1,2,3-benzodithiazol-3-ium chloride?
3H-1,2,3-benzodithiazol-3-ium chloride has a molecular weight of 191.71 g/mol, XLogP of -1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,3-benzodithiazol-3-ium chloride is sourced from PubChem (CID 88755983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).