2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile

C14H5Cl3N2S — CID 54352287

IUPAC2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile
SMILESN#Cc1ccccc1-c1c(S)c(C#N)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H5Cl3N2S/c15-11-9(6-19)14(20)10(12(16)13(11)17)8-4-2-1-3-7(8)5-18/h1-4,20H
InChIKeyUGPOBBMSUPZODT-UHFFFAOYSA-N
MW339.63 g/mol
LogP5.35
Rot. Bonds1

About 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile

2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile (PubChem CID 54352287) has the molecular formula C14H5Cl3N2S and a molecular weight of 339.63 g/mol. Its IUPAC name is 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile
PubChem CID54352287
Molecular FormulaC14H5Cl3N2S
Molecular Weight339.63 g/mol
Exact Mass337.92
IUPAC Name2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile
SMILESN#Cc1ccccc1-c1c(S)c(C#N)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H5Cl3N2S/c15-11-9(6-19)14(20)10(12(16)13(11)17)8-4-2-1-3-7(8)5-18/h1-4,20H
InChIKeyUGPOBBMSUPZODT-UHFFFAOYSA-N
XLogP5.35
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile?
The IUPAC name of 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile (CID 54352287) is 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile.
What is the SMILES notation for 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile?
The canonical SMILES for 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile is N#Cc1ccccc1-c1c(S)c(C#N)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile?
The InChIKey is UGPOBBMSUPZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl3N2S/c15-11-9(6-19)14(20)10(12(16)13(11)17)8-4-2-1-3-7(8)5-18/h1-4,20H.
What are the key properties of 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile?
2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile has a molecular weight of 339.63 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-5-(2-cyanophenyl)-6-sulfanylbenzonitrile is sourced from PubChem (CID 54352287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).