About 2,3-dihydro-4,1-benzothiazepine
2,3-dihydro-4,1-benzothiazepine (PubChem CID 19810500) has the molecular formula C9H9NS
and a molecular weight of 163.25 g/mol. Its IUPAC name is 2,3-dihydro-4,1-benzothiazepine.
Molecular Properties
| Compound Name | 2,3-dihydro-4,1-benzothiazepine |
|---|
| PubChem CID | 19810500 |
|---|
| Molecular Formula | C9H9NS |
|---|
| Molecular Weight | 163.25 g/mol |
|---|
| Exact Mass | 163.05 |
|---|
| IUPAC Name | 2,3-dihydro-4,1-benzothiazepine |
|---|
| SMILES | C1=c2ccccc2=NCCS1 |
|---|
| InChI | InChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,7H,5-6H2 |
|---|
| InChIKey | LMQYZHOVHBUDNH-UHFFFAOYSA-N |
|---|
| XLogP | 0.79 |
|---|
| TPSA | 12.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 11 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 163.25 |
| LogP ≤ 5 | 0.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2,3-dihydro-4,1-benzothiazepine?
The IUPAC name of 2,3-dihydro-4,1-benzothiazepine (CID 19810500) is 2,3-dihydro-4,1-benzothiazepine.
What is the SMILES notation for 2,3-dihydro-4,1-benzothiazepine?
The canonical SMILES for 2,3-dihydro-4,1-benzothiazepine is C1=c2ccccc2=NCCS1.
What is the InChIKey of 2,3-dihydro-4,1-benzothiazepine?
The InChIKey is LMQYZHOVHBUDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,7H,5-6H2.
What are the key properties of 2,3-dihydro-4,1-benzothiazepine?
2,3-dihydro-4,1-benzothiazepine has a molecular weight of 163.25 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-4,1-benzothiazepine is sourced from PubChem (CID 19810500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).