3,4,5,5a-tetrahydro-2,1-benzothiazepine

C9H11NS — CID 138547668

IUPAC3,4,5,5a-tetrahydro-2,1-benzothiazepine
SMILESC1=CC2=NSCCCC2C=C1
InChIInChI=1S/C9H11NS/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-2,4,6,8H,3,5,7H2
InChIKeyIKHJQHUNMSZKEQ-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.61
Rot. Bonds

About 3,4,5,5a-tetrahydro-2,1-benzothiazepine

3,4,5,5a-tetrahydro-2,1-benzothiazepine (PubChem CID 138547668) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3,4,5,5a-tetrahydro-2,1-benzothiazepine.

Molecular Properties

Compound Name3,4,5,5a-tetrahydro-2,1-benzothiazepine
PubChem CID138547668
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3,4,5,5a-tetrahydro-2,1-benzothiazepine
SMILESC1=CC2=NSCCCC2C=C1
InChIInChI=1S/C9H11NS/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-2,4,6,8H,3,5,7H2
InChIKeyIKHJQHUNMSZKEQ-UHFFFAOYSA-N
XLogP2.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.61
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 3,4,5,5a-tetrahydro-2,1-benzothiazepine?
The IUPAC name of 3,4,5,5a-tetrahydro-2,1-benzothiazepine (CID 138547668) is 3,4,5,5a-tetrahydro-2,1-benzothiazepine.
What is the SMILES notation for 3,4,5,5a-tetrahydro-2,1-benzothiazepine?
The canonical SMILES for 3,4,5,5a-tetrahydro-2,1-benzothiazepine is C1=CC2=NSCCCC2C=C1.
What is the InChIKey of 3,4,5,5a-tetrahydro-2,1-benzothiazepine?
The InChIKey is IKHJQHUNMSZKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-2,4,6,8H,3,5,7H2.
What are the key properties of 3,4,5,5a-tetrahydro-2,1-benzothiazepine?
3,4,5,5a-tetrahydro-2,1-benzothiazepine has a molecular weight of 165.26 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5a-tetrahydro-2,1-benzothiazepine is sourced from PubChem (CID 138547668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).