2-(propan-2-yldisulfanyl)benzonitrile

C10H11NS2 — CID 141270751

IUPAC2-(propan-2-yldisulfanyl)benzonitrile
SMILESCC(C)SSc1ccccc1C#N
InChIInChI=1S/C10H11NS2/c1-8(2)12-13-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3
InChIKeyQFCWOMIIZBYUFJ-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.71
Rot. Bonds3

About 2-(propan-2-yldisulfanyl)benzonitrile

2-(propan-2-yldisulfanyl)benzonitrile (PubChem CID 141270751) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-(propan-2-yldisulfanyl)benzonitrile.

Molecular Properties

Compound Name2-(propan-2-yldisulfanyl)benzonitrile
PubChem CID141270751
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name2-(propan-2-yldisulfanyl)benzonitrile
SMILESCC(C)SSc1ccccc1C#N
InChIInChI=1S/C10H11NS2/c1-8(2)12-13-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3
InChIKeyQFCWOMIIZBYUFJ-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.71
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

2-propan-2-ylsulfanylbenzonitrile
CID 18915796
2-[(2-cyanophenyl)tetrasulfanyl]benzonitrile
CID 54276832
2-(2-methylsulfanylphenyl)benzonitrile
CID 56776794
2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875705
2-(trichloromethylsulfanyl)benzonitrile
CID 21224770
2-(trifluoromethylsulfanyl)benzonitrile
CID 2777863
2-(4-chlorobutan-2-ylsulfanyl)benzonitrile
CID 66135848
2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355329
2-(4-tert-butylphenyl)sulfanylbenzonitrile
CID 15643695
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yldisulfanyl)benzonitrile?
The IUPAC name of 2-(propan-2-yldisulfanyl)benzonitrile (CID 141270751) is 2-(propan-2-yldisulfanyl)benzonitrile.
What is the SMILES notation for 2-(propan-2-yldisulfanyl)benzonitrile?
The canonical SMILES for 2-(propan-2-yldisulfanyl)benzonitrile is CC(C)SSc1ccccc1C#N.
What is the InChIKey of 2-(propan-2-yldisulfanyl)benzonitrile?
The InChIKey is QFCWOMIIZBYUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-8(2)12-13-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3.
What are the key properties of 2-(propan-2-yldisulfanyl)benzonitrile?
2-(propan-2-yldisulfanyl)benzonitrile has a molecular weight of 209.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yldisulfanyl)benzonitrile is sourced from PubChem (CID 141270751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).