2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride

C7H9ClN2O2S2 — CID 22419901

IUPAC2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride
SMILESCl.Nc1ccc2c(c1)SCS(=O)(=O)N2
InChIInChI=1S/C7H8N2O2S2.ClH/c8-5-1-2-6-7(3-5)12-4-13(10,11)9-6;/h1-3,9H,4,8H2;1H
InChIKeyLINMPCMONRRRPD-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.50
Rot. Bonds

About 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride

2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride (PubChem CID 22419901) has the molecular formula C7H9ClN2O2S2 and a molecular weight of 252.75 g/mol. Its IUPAC name is 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride.

Molecular Properties

Compound Name2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride
PubChem CID22419901
Molecular FormulaC7H9ClN2O2S2
Molecular Weight252.75 g/mol
Exact Mass251.98
IUPAC Name2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride
SMILESCl.Nc1ccc2c(c1)SCS(=O)(=O)N2
InChIInChI=1S/C7H8N2O2S2.ClH/c8-5-1-2-6-7(3-5)12-4-13(10,11)9-6;/h1-3,9H,4,8H2;1H
InChIKeyLINMPCMONRRRPD-UHFFFAOYSA-N
XLogP1.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride?
The IUPAC name of 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride (CID 22419901) is 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride.
What is the SMILES notation for 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride?
The canonical SMILES for 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride is Cl.Nc1ccc2c(c1)SCS(=O)(=O)N2.
What is the InChIKey of 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride?
The InChIKey is LINMPCMONRRRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S2.ClH/c8-5-1-2-6-7(3-5)12-4-13(10,11)9-6;/h1-3,9H,4,8H2;1H.
What are the key properties of 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride?
2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1H-2λ6,4,1-benzodithiazin-6-amine;hydrochloride is sourced from PubChem (CID 22419901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).