1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride

C9H10ClNO3S — CID 174157323

IUPAC1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
SMILESCl.O=C1CCS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C9H9NO3S.ClH/c11-9-5-6-14(12,13)8-4-2-1-3-7(8)10-9;/h1-4H,5-6H2,(H,10,11);1H
InChIKeyDNVZTPSCLUHSFY-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.22
Rot. Bonds

About 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride

1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride (PubChem CID 174157323) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
PubChem CID174157323
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
SMILESCl.O=C1CCS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C9H9NO3S.ClH/c11-9-5-6-14(12,13)8-4-2-1-3-7(8)10-9;/h1-4H,5-6H2,(H,10,11);1H
InChIKeyDNVZTPSCLUHSFY-UHFFFAOYSA-N
XLogP1.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride (CID 174157323) is 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride is Cl.O=C1CCS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is DNVZTPSCLUHSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S.ClH/c11-9-5-6-14(12,13)8-4-2-1-3-7(8)10-9;/h1-4H,5-6H2,(H,10,11);1H.
What are the key properties of 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride?
1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 247.70 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 174157323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).