benzo[b][1]benzothiepine-5-carbonitrile

C15H9NS — CID 826353

IUPACbenzo[b][1]benzothiepine-5-carbonitrile
SMILESN#CC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H9NS/c16-10-12-9-11-5-1-3-7-14(11)17-15-8-4-2-6-13(12)15/h1-9H
InChIKeySVKIMYGOWBXCFX-UHFFFAOYSA-N
MW235.31 g/mol
LogP4.22
Rot. Bonds

About benzo[b][1]benzothiepine-5-carbonitrile

benzo[b][1]benzothiepine-5-carbonitrile (PubChem CID 826353) has the molecular formula C15H9NS and a molecular weight of 235.31 g/mol. Its IUPAC name is benzo[b][1]benzothiepine-5-carbonitrile.

Molecular Properties

Compound Namebenzo[b][1]benzothiepine-5-carbonitrile
PubChem CID826353
Molecular FormulaC15H9NS
Molecular Weight235.31 g/mol
Exact Mass235.05
IUPAC Namebenzo[b][1]benzothiepine-5-carbonitrile
SMILESN#CC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H9NS/c16-10-12-9-11-5-1-3-7-14(11)17-15-8-4-2-6-13(12)15/h1-9H
InChIKeySVKIMYGOWBXCFX-UHFFFAOYSA-N
XLogP4.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzothiepine-5-carbonitrile?
The IUPAC name of benzo[b][1]benzothiepine-5-carbonitrile (CID 826353) is benzo[b][1]benzothiepine-5-carbonitrile.
What is the SMILES notation for benzo[b][1]benzothiepine-5-carbonitrile?
The canonical SMILES for benzo[b][1]benzothiepine-5-carbonitrile is N#CC1=Cc2ccccc2Sc2ccccc21.
What is the InChIKey of benzo[b][1]benzothiepine-5-carbonitrile?
The InChIKey is SVKIMYGOWBXCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NS/c16-10-12-9-11-5-1-3-7-14(11)17-15-8-4-2-6-13(12)15/h1-9H.
What are the key properties of benzo[b][1]benzothiepine-5-carbonitrile?
benzo[b][1]benzothiepine-5-carbonitrile has a molecular weight of 235.31 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzothiepine-5-carbonitrile is sourced from PubChem (CID 826353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).