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

C9H11NS — CID 13270248

IUPAC1,2,3,5-tetrahydro-4,1-benzothiazepine
SMILESc1ccc2c(c1)CSCCN2
InChIInChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2
InChIKeyIYXJNKJVUJDDPN-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.35
Rot. Bonds

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

1,2,3,5-tetrahydro-4,1-benzothiazepine (PubChem CID 13270248) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 1,2,3,5-tetrahydro-4,1-benzothiazepine.

Molecular Properties

Compound Name1,2,3,5-tetrahydro-4,1-benzothiazepine
PubChem CID13270248
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name1,2,3,5-tetrahydro-4,1-benzothiazepine
SMILESc1ccc2c(c1)CSCCN2
InChIInChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2
InChIKeyIYXJNKJVUJDDPN-UHFFFAOYSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrahydro-4,1-benzothiazepine?
The IUPAC name of 1,2,3,5-tetrahydro-4,1-benzothiazepine (CID 13270248) is 1,2,3,5-tetrahydro-4,1-benzothiazepine.
What is the SMILES notation for 1,2,3,5-tetrahydro-4,1-benzothiazepine?
The canonical SMILES for 1,2,3,5-tetrahydro-4,1-benzothiazepine is c1ccc2c(c1)CSCCN2.
What is the InChIKey of 1,2,3,5-tetrahydro-4,1-benzothiazepine?
The InChIKey is IYXJNKJVUJDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2.
What are the key properties of 1,2,3,5-tetrahydro-4,1-benzothiazepine?
1,2,3,5-tetrahydro-4,1-benzothiazepine has a molecular weight of 165.26 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrahydro-4,1-benzothiazepine is sourced from PubChem (CID 13270248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).