10-oxo-9H-thioxanthene-3-carbonitrile

C14H9NOS — CID 70623834

IUPAC10-oxo-9H-thioxanthene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)c1ccccc1C2
InChIInChI=1S/C14H9NOS/c15-9-10-5-6-12-8-11-3-1-2-4-13(11)17(16)14(12)7-10/h1-7H,8H2
InChIKeyAALBRIPXLIPDIU-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.63
Rot. Bonds

About 10-oxo-9H-thioxanthene-3-carbonitrile

10-oxo-9H-thioxanthene-3-carbonitrile (PubChem CID 70623834) has the molecular formula C14H9NOS and a molecular weight of 239.30 g/mol. Its IUPAC name is 10-oxo-9H-thioxanthene-3-carbonitrile.

Molecular Properties

Compound Name10-oxo-9H-thioxanthene-3-carbonitrile
PubChem CID70623834
Molecular FormulaC14H9NOS
Molecular Weight239.30 g/mol
Exact Mass239.04
IUPAC Name10-oxo-9H-thioxanthene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)c1ccccc1C2
InChIInChI=1S/C14H9NOS/c15-9-10-5-6-12-8-11-3-1-2-4-13(11)17(16)14(12)7-10/h1-7H,8H2
InChIKeyAALBRIPXLIPDIU-UHFFFAOYSA-N
XLogP2.63
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-oxo-9H-thioxanthene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-oxo-9H-thioxanthene-3-carbonitrile?
The IUPAC name of 10-oxo-9H-thioxanthene-3-carbonitrile (CID 70623834) is 10-oxo-9H-thioxanthene-3-carbonitrile.
What is the SMILES notation for 10-oxo-9H-thioxanthene-3-carbonitrile?
The canonical SMILES for 10-oxo-9H-thioxanthene-3-carbonitrile is N#Cc1ccc2c(c1)S(=O)c1ccccc1C2.
What is the InChIKey of 10-oxo-9H-thioxanthene-3-carbonitrile?
The InChIKey is AALBRIPXLIPDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NOS/c15-9-10-5-6-12-8-11-3-1-2-4-13(11)17(16)14(12)7-10/h1-7H,8H2.
What are the key properties of 10-oxo-9H-thioxanthene-3-carbonitrile?
10-oxo-9H-thioxanthene-3-carbonitrile has a molecular weight of 239.30 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-9H-thioxanthene-3-carbonitrile is sourced from PubChem (CID 70623834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).