benzo[b][1]benzothiepin-5-amine

C14H11NS — CID 89494624

IUPACbenzo[b][1]benzothiepin-5-amine
SMILESNC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C14H11NS/c15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-9H,15H2
InChIKeyDOCXQSQJGGBLJC-UHFFFAOYSA-N
MW225.32 g/mol
LogP3.61
Rot. Bonds

About benzo[b][1]benzothiepin-5-amine

benzo[b][1]benzothiepin-5-amine (PubChem CID 89494624) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is benzo[b][1]benzothiepin-5-amine.

Molecular Properties

Compound Namebenzo[b][1]benzothiepin-5-amine
PubChem CID89494624
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Namebenzo[b][1]benzothiepin-5-amine
SMILESNC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C14H11NS/c15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-9H,15H2
InChIKeyDOCXQSQJGGBLJC-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
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]benzothiepin-5-amine?
The IUPAC name of benzo[b][1]benzothiepin-5-amine (CID 89494624) is benzo[b][1]benzothiepin-5-amine.
What is the SMILES notation for benzo[b][1]benzothiepin-5-amine?
The canonical SMILES for benzo[b][1]benzothiepin-5-amine is NC1=Cc2ccccc2Sc2ccccc21.
What is the InChIKey of benzo[b][1]benzothiepin-5-amine?
The InChIKey is DOCXQSQJGGBLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-9H,15H2.
What are the key properties of benzo[b][1]benzothiepin-5-amine?
benzo[b][1]benzothiepin-5-amine has a molecular weight of 225.32 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzothiepin-5-amine is sourced from PubChem (CID 89494624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).