2,3-dihydro-1,4-benzothiazepine

C9H9NS — CID 68638158

IUPAC2,3-dihydro-1,4-benzothiazepine
SMILESC1=NCCSc2ccccc21
InChIInChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,7H,5-6H2
InChIKeyIAGZKJCBMUZVPL-UHFFFAOYSA-N
MW163.25 g/mol
LogP2.21
Rot. Bonds

About 2,3-dihydro-1,4-benzothiazepine

2,3-dihydro-1,4-benzothiazepine (PubChem CID 68638158) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzothiazepine
PubChem CID68638158
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name2,3-dihydro-1,4-benzothiazepine
SMILESC1=NCCSc2ccccc21
InChIInChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,7H,5-6H2
InChIKeyIAGZKJCBMUZVPL-UHFFFAOYSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 2,3-dihydro-1,4-benzothiazepine (CID 68638158) is 2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 2,3-dihydro-1,4-benzothiazepine is C1=NCCSc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzothiazepine?
The InChIKey is IAGZKJCBMUZVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,7H,5-6H2.
What are the key properties of 2,3-dihydro-1,4-benzothiazepine?
2,3-dihydro-1,4-benzothiazepine has a molecular weight of 163.25 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 68638158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).