12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine

C21H19NS — CID 165352100

IUPAC12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine
SMILESc1ccc(CN2Cc3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C21H19NS/c1-2-8-17(9-3-1)14-22-15-18-10-4-5-11-19(18)16-23-21-13-7-6-12-20(21)22/h1-13H,14-16H2
InChIKeyBZWWOIUAWHQSNC-UHFFFAOYSA-N
MW317.46 g/mol
LogP5.50
Rot. Bonds2

About 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine

12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine (PubChem CID 165352100) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine.

Molecular Properties

Compound Name12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine
PubChem CID165352100
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Name12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine
SMILESc1ccc(CN2Cc3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C21H19NS/c1-2-8-17(9-3-1)14-22-15-18-10-4-5-11-19(18)16-23-21-13-7-6-12-20(21)22/h1-13H,14-16H2
InChIKeyBZWWOIUAWHQSNC-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
The IUPAC name of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine (CID 165352100) is 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine.
What is the SMILES notation for 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
The canonical SMILES for 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine is c1ccc(CN2Cc3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
The InChIKey is BZWWOIUAWHQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NS/c1-2-8-17(9-3-1)14-22-15-18-10-4-5-11-19(18)16-23-21-13-7-6-12-20(21)22/h1-13H,14-16H2.
What are the key properties of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine has a molecular weight of 317.46 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine is sourced from PubChem (CID 165352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).