4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile

C16H12N2S2 — CID 11044672

IUPAC4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
SMILESN#Cc1ccc(CSSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H12N2S2/c17-9-13-1-5-15(6-2-13)11-19-20-12-16-7-3-14(10-18)4-8-16/h1-8H,11-12H2
InChIKeyHEGBNVZTNOLVQW-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.51
Rot. Bonds5

About 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile

4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile (PubChem CID 11044672) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
PubChem CID11044672
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
SMILESN#Cc1ccc(CSSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H12N2S2/c17-9-13-1-5-15(6-2-13)11-19-20-12-16-7-3-14(10-18)4-8-16/h1-8H,11-12H2
InChIKeyHEGBNVZTNOLVQW-UHFFFAOYSA-N
XLogP4.51
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzyldisulfanyl)benzonitrile
CID 134258110
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66230183
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146
4-(2-iminoethyl)benzonitrile
CID 155605693
(4-cyanophenyl)methyl-triethylazanium
CID 86051622

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile (CID 11044672) is 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile is N#Cc1ccc(CSSCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile?
The InChIKey is HEGBNVZTNOLVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c17-9-13-1-5-15(6-2-13)11-19-20-12-16-7-3-14(10-18)4-8-16/h1-8H,11-12H2.
What are the key properties of 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile?
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile has a molecular weight of 296.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile is sourced from PubChem (CID 11044672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).