benzo[d][2,1]benzothiazepine

C13H9NS — CID 22145432

IUPACbenzo[d][2,1]benzothiazepine
SMILESC1=c2ccccc2=c2ccccc2=NS1
InChIInChI=1S/C13H9NS/c1-2-6-11-10(5-1)9-15-14-13-8-4-3-7-12(11)13/h1-9H
InChIKeyRCZNTCRHZYKQIC-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.99
Rot. Bonds

About benzo[d][2,1]benzothiazepine

benzo[d][2,1]benzothiazepine (PubChem CID 22145432) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is benzo[d][2,1]benzothiazepine.

Molecular Properties

Compound Namebenzo[d][2,1]benzothiazepine
PubChem CID22145432
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Namebenzo[d][2,1]benzothiazepine
SMILESC1=c2ccccc2=c2ccccc2=NS1
InChIInChI=1S/C13H9NS/c1-2-6-11-10(5-1)9-15-14-13-8-4-3-7-12(11)13/h1-9H
InChIKeyRCZNTCRHZYKQIC-UHFFFAOYSA-N
XLogP1.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzo[d][2,1]benzothiazepine?
The IUPAC name of benzo[d][2,1]benzothiazepine (CID 22145432) is benzo[d][2,1]benzothiazepine.
What is the SMILES notation for benzo[d][2,1]benzothiazepine?
The canonical SMILES for benzo[d][2,1]benzothiazepine is C1=c2ccccc2=c2ccccc2=NS1.
What is the InChIKey of benzo[d][2,1]benzothiazepine?
The InChIKey is RCZNTCRHZYKQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c1-2-6-11-10(5-1)9-15-14-13-8-4-3-7-12(11)13/h1-9H.
What are the key properties of benzo[d][2,1]benzothiazepine?
benzo[d][2,1]benzothiazepine has a molecular weight of 211.29 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[d][2,1]benzothiazepine is sourced from PubChem (CID 22145432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).