3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile

C15H9NOS — CID 13490384

IUPAC3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile
SMILESN#Cc1ccc2c(c1)Sc1ccc(O)cc1C=C2
InChIInChI=1S/C15H9NOS/c16-9-10-1-2-11-3-4-12-8-13(17)5-6-14(12)18-15(11)7-10/h1-8,17H
InChIKeyHHHXGNITTHGBJL-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.90
Rot. Bonds

About 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile

3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile (PubChem CID 13490384) has the molecular formula C15H9NOS and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile.

Molecular Properties

Compound Name3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile
PubChem CID13490384
Molecular FormulaC15H9NOS
Molecular Weight251.31 g/mol
Exact Mass251.04
IUPAC Name3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile
SMILESN#Cc1ccc2c(c1)Sc1ccc(O)cc1C=C2
InChIInChI=1S/C15H9NOS/c16-9-10-1-2-11-3-4-12-8-13(17)5-6-14(12)18-15(11)7-10/h1-8,17H
InChIKeyHHHXGNITTHGBJL-UHFFFAOYSA-N
XLogP3.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile?
The IUPAC name of 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile (CID 13490384) is 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile.
What is the SMILES notation for 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile?
The canonical SMILES for 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile is N#Cc1ccc2c(c1)Sc1ccc(O)cc1C=C2.
What is the InChIKey of 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile?
The InChIKey is HHHXGNITTHGBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NOS/c16-9-10-1-2-11-3-4-12-8-13(17)5-6-14(12)18-15(11)7-10/h1-8,17H.
What are the key properties of 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile?
3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzo[b][1]benzothiepine-9-carbonitrile is sourced from PubChem (CID 13490384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).