2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile

C14H6Cl2N2S — CID 57217710

IUPAC2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile
SMILESN#Cc1c(Cl)cccc1-c1ccc(S)c(C#N)c1Cl
InChIInChI=1S/C14H6Cl2N2S/c15-12-3-1-2-8(10(12)6-17)9-4-5-13(19)11(7-18)14(9)16/h1-5,19H
InChIKeyCILIVMHZVNDGPJ-UHFFFAOYSA-N
MW305.19 g/mol
LogP4.69
Rot. Bonds1

About 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile

2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile (PubChem CID 57217710) has the molecular formula C14H6Cl2N2S and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile
PubChem CID57217710
Molecular FormulaC14H6Cl2N2S
Molecular Weight305.19 g/mol
Exact Mass303.96
IUPAC Name2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile
SMILESN#Cc1c(Cl)cccc1-c1ccc(S)c(C#N)c1Cl
InChIInChI=1S/C14H6Cl2N2S/c15-12-3-1-2-8(10(12)6-17)9-4-5-13(19)11(7-18)14(9)16/h1-5,19H
InChIKeyCILIVMHZVNDGPJ-UHFFFAOYSA-N
XLogP4.69
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile?
The IUPAC name of 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile (CID 57217710) is 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile is N#Cc1c(Cl)cccc1-c1ccc(S)c(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile?
The InChIKey is CILIVMHZVNDGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2N2S/c15-12-3-1-2-8(10(12)6-17)9-4-5-13(19)11(7-18)14(9)16/h1-5,19H.
What are the key properties of 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile?
2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile has a molecular weight of 305.19 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-chloro-2-cyanophenyl)-6-sulfanylbenzonitrile is sourced from PubChem (CID 57217710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).