2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile

C8H12N2OS2 — CID 88758821

IUPAC2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile
SMILESCSC(C)(C#N)OC(C)(C#N)SC
InChIInChI=1S/C8H12N2OS2/c1-7(5-9,12-3)11-8(2,6-10)13-4/h1-4H3
InChIKeyGQRFQOMSJACDTJ-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.21
Rot. Bonds4

About 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile

2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile (PubChem CID 88758821) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile.

Molecular Properties

Compound Name2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile
PubChem CID88758821
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile
SMILESCSC(C)(C#N)OC(C)(C#N)SC
InChIInChI=1S/C8H12N2OS2/c1-7(5-9,12-3)11-8(2,6-10)13-4/h1-4H3
InChIKeyGQRFQOMSJACDTJ-UHFFFAOYSA-N
XLogP2.21
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(methylsulfanyl)propanedinitrile
CID 14508499
2-chloro-2,2-bis(methylsulfanyl)acetonitrile
CID 11041098
2-methyl-2-methylsulfanylpropanenitrile;2-methylsulfanylacetonitrile
CID 161421449
2,2-dichloropropanenitrile
CID 5058831
2-fluoro-2-methylpropanenitrile
CID 10129896
3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile
CID 126634203
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
3-methylsulfanylpentane-1,3,5-tricarbonitrile
CID 146474780
6-amino-2-methyl-2-methylsulfanylhexanenitrile
CID 145075262
2-tert-butyl-2,3,3-trimethylbutanenitrile
CID 20714171
ethane;2-hydroxy-2-methylpropanenitrile
CID 164588960
3-methoxy-2,2-bis(methoxymethyl)propanenitrile
CID 86219819

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile?
The IUPAC name of 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile (CID 88758821) is 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile.
What is the SMILES notation for 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile?
The canonical SMILES for 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile is CSC(C)(C#N)OC(C)(C#N)SC.
What is the InChIKey of 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile?
The InChIKey is GQRFQOMSJACDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-7(5-9,12-3)11-8(2,6-10)13-4/h1-4H3.
What are the key properties of 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile?
2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile has a molecular weight of 216.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-1-methylsulfanylethoxy)-2-methylsulfanylpropanenitrile is sourced from PubChem (CID 88758821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).