5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile

C15H11NS — CID 23337068

IUPAC5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile
SMILESN#Cc1cccc2c1CCc1ccccc1S2
InChIInChI=1S/C15H11NS/c16-10-12-5-3-7-15-13(12)9-8-11-4-1-2-6-14(11)17-15/h1-7H,8-9H2
InChIKeyFVEYDVBMYRKVCX-UHFFFAOYSA-N
MW237.33 g/mol
LogP3.81
Rot. Bonds

About 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile

5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile (PubChem CID 23337068) has the molecular formula C15H11NS and a molecular weight of 237.33 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile
PubChem CID23337068
Molecular FormulaC15H11NS
Molecular Weight237.33 g/mol
Exact Mass237.06
IUPAC Name5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile
SMILESN#Cc1cccc2c1CCc1ccccc1S2
InChIInChI=1S/C15H11NS/c16-10-12-5-3-7-15-13(12)9-8-11-4-1-2-6-14(11)17-15/h1-7H,8-9H2
InChIKeyFVEYDVBMYRKVCX-UHFFFAOYSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile (CID 23337068) is 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile is N#Cc1cccc2c1CCc1ccccc1S2.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile?
The InChIKey is FVEYDVBMYRKVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NS/c16-10-12-5-3-7-15-13(12)9-8-11-4-1-2-6-14(11)17-15/h1-7H,8-9H2.
What are the key properties of 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile?
5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile has a molecular weight of 237.33 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzothiepine-4-carbonitrile is sourced from PubChem (CID 23337068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).