5-cyclohex-2-en-1-yl-1,4-benzothiazepine

C15H15NS — CID 67015146

IUPAC5-cyclohex-2-en-1-yl-1,4-benzothiazepine
SMILESC1=CC(C2=NC=CSc3ccccc32)CCC1
InChIInChI=1S/C15H15NS/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(13)17-11-10-16-15/h2,4-6,8-12H,1,3,7H2
InChIKeyXBTKNUWUEPRYFG-UHFFFAOYSA-N
MW241.36 g/mol
LogP4.41
Rot. Bonds1

About 5-cyclohex-2-en-1-yl-1,4-benzothiazepine

5-cyclohex-2-en-1-yl-1,4-benzothiazepine (PubChem CID 67015146) has the molecular formula C15H15NS and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-yl-1,4-benzothiazepine.

Molecular Properties

Compound Name5-cyclohex-2-en-1-yl-1,4-benzothiazepine
PubChem CID67015146
Molecular FormulaC15H15NS
Molecular Weight241.36 g/mol
Exact Mass241.09
IUPAC Name5-cyclohex-2-en-1-yl-1,4-benzothiazepine
SMILESC1=CC(C2=NC=CSc3ccccc32)CCC1
InChIInChI=1S/C15H15NS/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(13)17-11-10-16-15/h2,4-6,8-12H,1,3,7H2
InChIKeyXBTKNUWUEPRYFG-UHFFFAOYSA-N
XLogP4.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-2-en-1-yl-1,4-benzothiazepine?
The IUPAC name of 5-cyclohex-2-en-1-yl-1,4-benzothiazepine (CID 67015146) is 5-cyclohex-2-en-1-yl-1,4-benzothiazepine.
What is the SMILES notation for 5-cyclohex-2-en-1-yl-1,4-benzothiazepine?
The canonical SMILES for 5-cyclohex-2-en-1-yl-1,4-benzothiazepine is C1=CC(C2=NC=CSc3ccccc32)CCC1.
What is the InChIKey of 5-cyclohex-2-en-1-yl-1,4-benzothiazepine?
The InChIKey is XBTKNUWUEPRYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(13)17-11-10-16-15/h2,4-6,8-12H,1,3,7H2.
What are the key properties of 5-cyclohex-2-en-1-yl-1,4-benzothiazepine?
5-cyclohex-2-en-1-yl-1,4-benzothiazepine has a molecular weight of 241.36 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-2-en-1-yl-1,4-benzothiazepine is sourced from PubChem (CID 67015146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).