3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride

C9H13ClN2S — CID 22735703

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride
SMILESCl.NN1CCCSc2ccccc21
InChIInChI=1S/C9H12N2S.ClH/c10-11-6-3-7-12-9-5-2-1-4-8(9)11;/h1-2,4-5H,3,6-7,10H2;1H
InChIKeyRPYSVTSDAOLBON-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.28
Rot. Bonds

About 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride

3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride (PubChem CID 22735703) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride
PubChem CID22735703
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride
SMILESCl.NN1CCCSc2ccccc21
InChIInChI=1S/C9H12N2S.ClH/c10-11-6-3-7-12-9-5-2-1-4-8(9)11;/h1-2,4-5H,3,6-7,10H2;1H
InChIKeyRPYSVTSDAOLBON-UHFFFAOYSA-N
XLogP2.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride (CID 22735703) is 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride is Cl.NN1CCCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride?
The InChIKey is RPYSVTSDAOLBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.ClH/c10-11-6-3-7-12-9-5-2-1-4-8(9)11;/h1-2,4-5H,3,6-7,10H2;1H.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride?
3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride has a molecular weight of 216.74 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride is sourced from PubChem (CID 22735703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).