2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile

C16H8Cl4N2S — CID 140973291

IUPAC2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1C(Cl)(Cl)SC(Cl)(Cl)c1ccccc1C#N
InChIInChI=1S/C16H8Cl4N2S/c17-15(18,13-7-3-1-5-11(13)9-21)23-16(19,20)14-8-4-2-6-12(14)10-22/h1-8H
InChIKeyZXXRNTPLMWHROC-UHFFFAOYSA-N
MW402.13 g/mol
LogP6.04
Rot. Bonds4

About 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile

2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile (PubChem CID 140973291) has the molecular formula C16H8Cl4N2S and a molecular weight of 402.13 g/mol. Its IUPAC name is 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile
PubChem CID140973291
Molecular FormulaC16H8Cl4N2S
Molecular Weight402.13 g/mol
Exact Mass399.92
IUPAC Name2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1C(Cl)(Cl)SC(Cl)(Cl)c1ccccc1C#N
InChIInChI=1S/C16H8Cl4N2S/c17-15(18,13-7-3-1-5-11(13)9-21)23-16(19,20)14-8-4-2-6-12(14)10-22/h1-8H
InChIKeyZXXRNTPLMWHROC-UHFFFAOYSA-N
XLogP6.04
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.13
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile (CID 140973291) is 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1C(Cl)(Cl)SC(Cl)(Cl)c1ccccc1C#N.
What is the InChIKey of 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile?
The InChIKey is ZXXRNTPLMWHROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4N2S/c17-15(18,13-7-3-1-5-11(13)9-21)23-16(19,20)14-8-4-2-6-12(14)10-22/h1-8H.
What are the key properties of 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile?
2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile has a molecular weight of 402.13 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 140973291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).