2,1,5-benzothiadiazepine

C8H6N2S — CID 154357630

IUPAC2,1,5-benzothiadiazepine
SMILESC1=CSN=c2ccccc2=N1
InChIInChI=1S/C8H6N2S/c1-2-4-8-7(3-1)9-5-6-11-10-8/h1-6H
InChIKeyMBEQIZOTGZAJLV-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.06
Rot. Bonds

About 2,1,5-benzothiadiazepine

2,1,5-benzothiadiazepine (PubChem CID 154357630) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 2,1,5-benzothiadiazepine.

Molecular Properties

Compound Name2,1,5-benzothiadiazepine
PubChem CID154357630
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name2,1,5-benzothiadiazepine
SMILESC1=CSN=c2ccccc2=N1
InChIInChI=1S/C8H6N2S/c1-2-4-8-7(3-1)9-5-6-11-10-8/h1-6H
InChIKeyMBEQIZOTGZAJLV-UHFFFAOYSA-N
XLogP1.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 2,1,5-benzothiadiazepine?
The IUPAC name of 2,1,5-benzothiadiazepine (CID 154357630) is 2,1,5-benzothiadiazepine.
What is the SMILES notation for 2,1,5-benzothiadiazepine?
The canonical SMILES for 2,1,5-benzothiadiazepine is C1=CSN=c2ccccc2=N1.
What is the InChIKey of 2,1,5-benzothiadiazepine?
The InChIKey is MBEQIZOTGZAJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c1-2-4-8-7(3-1)9-5-6-11-10-8/h1-6H.
What are the key properties of 2,1,5-benzothiadiazepine?
2,1,5-benzothiadiazepine has a molecular weight of 162.22 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,5-benzothiadiazepine is sourced from PubChem (CID 154357630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).