cyclohepta[e]thiadiazine;hydrochloride

C8H7ClN2S — CID 160560969

IUPACcyclohepta[e]thiadiazine;hydrochloride
SMILESC1=CC=C2SN=NC=C2C=C1.Cl
InChIInChI=1S/C8H6N2S.ClH/c1-2-4-7-6-9-10-11-8(7)5-3-1;/h1-6H;1H
InChIKeyQZHNQUAQIYQAKS-UHFFFAOYSA-N
MW198.68 g/mol
LogP3.42
Rot. Bonds

About cyclohepta[e]thiadiazine;hydrochloride

cyclohepta[e]thiadiazine;hydrochloride (PubChem CID 160560969) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is cyclohepta[e]thiadiazine;hydrochloride.

Molecular Properties

Compound Namecyclohepta[e]thiadiazine;hydrochloride
PubChem CID160560969
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Namecyclohepta[e]thiadiazine;hydrochloride
SMILESC1=CC=C2SN=NC=C2C=C1.Cl
InChIInChI=1S/C8H6N2S.ClH/c1-2-4-7-6-9-10-11-8(7)5-3-1;/h1-6H;1H
InChIKeyQZHNQUAQIYQAKS-UHFFFAOYSA-N
XLogP3.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1H-benzo[7]annulene-1-carboxylic acid
CID 140604884
3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene
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Frequently Asked Questions

What is the IUPAC name of cyclohepta[e]thiadiazine;hydrochloride?
The IUPAC name of cyclohepta[e]thiadiazine;hydrochloride (CID 160560969) is cyclohepta[e]thiadiazine;hydrochloride.
What is the SMILES notation for cyclohepta[e]thiadiazine;hydrochloride?
The canonical SMILES for cyclohepta[e]thiadiazine;hydrochloride is C1=CC=C2SN=NC=C2C=C1.Cl.
What is the InChIKey of cyclohepta[e]thiadiazine;hydrochloride?
The InChIKey is QZHNQUAQIYQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S.ClH/c1-2-4-7-6-9-10-11-8(7)5-3-1;/h1-6H;1H.
What are the key properties of cyclohepta[e]thiadiazine;hydrochloride?
cyclohepta[e]thiadiazine;hydrochloride has a molecular weight of 198.68 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[e]thiadiazine;hydrochloride is sourced from PubChem (CID 160560969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).