2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile

C16H12ClNS — CID 152755927

IUPAC2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile
SMILESCC(C#N)c1ccc2c(c1)Cc1cc(Cl)ccc1S2
InChIInChI=1S/C16H12ClNS/c1-10(9-18)11-2-4-15-12(6-11)7-13-8-14(17)3-5-16(13)19-15/h2-6,8,10H,7H2,1H3
InChIKeyIJHIEEMLRLRXIU-UHFFFAOYSA-N
MW285.80 g/mol
LogP5.02
Rot. Bonds1

About 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile

2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile (PubChem CID 152755927) has the molecular formula C16H12ClNS and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile
PubChem CID152755927
Molecular FormulaC16H12ClNS
Molecular Weight285.80 g/mol
Exact Mass285.04
IUPAC Name2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile
SMILESCC(C#N)c1ccc2c(c1)Cc1cc(Cl)ccc1S2
InChIInChI=1S/C16H12ClNS/c1-10(9-18)11-2-4-15-12(6-11)7-13-8-14(17)3-5-16(13)19-15/h2-6,8,10H,7H2,1H3
InChIKeyIJHIEEMLRLRXIU-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.80
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile 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 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile?
The IUPAC name of 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile (CID 152755927) is 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile.
What is the SMILES notation for 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile?
The canonical SMILES for 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile is CC(C#N)c1ccc2c(c1)Cc1cc(Cl)ccc1S2.
What is the InChIKey of 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile?
The InChIKey is IJHIEEMLRLRXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNS/c1-10(9-18)11-2-4-15-12(6-11)7-13-8-14(17)3-5-16(13)19-15/h2-6,8,10H,7H2,1H3.
What are the key properties of 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile?
2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile has a molecular weight of 285.80 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-9H-thioxanthen-2-yl)propanenitrile is sourced from PubChem (CID 152755927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).