3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile

C12H12N2S2 — CID 71920035

IUPAC3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile
SMILESN#CCSCCCSc1cccc(C#N)c1
InChIInChI=1S/C12H12N2S2/c13-5-8-15-6-2-7-16-12-4-1-3-11(9-12)10-14/h1,3-4,9H,2,6-8H2
InChIKeyLEGWQZCGUKTGEU-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.30
Rot. Bonds6

About 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile

3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile (PubChem CID 71920035) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile
PubChem CID71920035
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile
SMILESN#CCSCCCSc1cccc(C#N)c1
InChIInChI=1S/C12H12N2S2/c13-5-8-15-6-2-7-16-12-4-1-3-11(9-12)10-14/h1,3-4,9H,2,6-8H2
InChIKeyLEGWQZCGUKTGEU-UHFFFAOYSA-N
XLogP3.30
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile?
The IUPAC name of 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile (CID 71920035) is 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile.
What is the SMILES notation for 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile?
The canonical SMILES for 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile is N#CCSCCCSc1cccc(C#N)c1.
What is the InChIKey of 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile?
The InChIKey is LEGWQZCGUKTGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c13-5-8-15-6-2-7-16-12-4-1-3-11(9-12)10-14/h1,3-4,9H,2,6-8H2.
What are the key properties of 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile?
3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile has a molecular weight of 248.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile is sourced from PubChem (CID 71920035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).