4-(benzyldisulfanyl)benzonitrile

C14H11NS2 — CID 134258110

IUPAC4-(benzyldisulfanyl)benzonitrile
SMILESN#Cc1ccc(SSCc2ccccc2)cc1
InChIInChI=1S/C14H11NS2/c15-10-12-6-8-14(9-7-12)17-16-11-13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyUDCKDRZHVYKQDH-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.50
Rot. Bonds4

About 4-(benzyldisulfanyl)benzonitrile

4-(benzyldisulfanyl)benzonitrile (PubChem CID 134258110) has the molecular formula C14H11NS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(benzyldisulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(benzyldisulfanyl)benzonitrile
PubChem CID134258110
Molecular FormulaC14H11NS2
Molecular Weight257.38 g/mol
Exact Mass257.03
IUPAC Name4-(benzyldisulfanyl)benzonitrile
SMILESN#Cc1ccc(SSCc2ccccc2)cc1
InChIInChI=1S/C14H11NS2/c15-10-12-6-8-14(9-7-12)17-16-11-13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyUDCKDRZHVYKQDH-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
(14N)benzonitrile
CID 102268532
4-(8-phenyloctyl)benzonitrile
CID 21257462
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
4-(1,2-diphenylethyl)benzonitrile
CID 10039481
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-(benzyldisulfanyl)benzonitrile?
The IUPAC name of 4-(benzyldisulfanyl)benzonitrile (CID 134258110) is 4-(benzyldisulfanyl)benzonitrile.
What is the SMILES notation for 4-(benzyldisulfanyl)benzonitrile?
The canonical SMILES for 4-(benzyldisulfanyl)benzonitrile is N#Cc1ccc(SSCc2ccccc2)cc1.
What is the InChIKey of 4-(benzyldisulfanyl)benzonitrile?
The InChIKey is UDCKDRZHVYKQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS2/c15-10-12-6-8-14(9-7-12)17-16-11-13-4-2-1-3-5-13/h1-9H,11H2.
What are the key properties of 4-(benzyldisulfanyl)benzonitrile?
4-(benzyldisulfanyl)benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzyldisulfanyl)benzonitrile is sourced from PubChem (CID 134258110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).