2-(methylsulfanylmethyl)-3-oxobutanenitrile

C6H9NOS — CID 139655378

IUPAC2-(methylsulfanylmethyl)-3-oxobutanenitrile
SMILESCSCC(C#N)C(C)=O
InChIInChI=1S/C6H9NOS/c1-5(8)6(3-7)4-9-2/h6H,4H2,1-2H3
InChIKeyXLMMITRSBFSJDL-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.08
Rot. Bonds3

About 2-(methylsulfanylmethyl)-3-oxobutanenitrile

2-(methylsulfanylmethyl)-3-oxobutanenitrile (PubChem CID 139655378) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-3-oxobutanenitrile
PubChem CID139655378
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name2-(methylsulfanylmethyl)-3-oxobutanenitrile
SMILESCSCC(C#N)C(C)=O
InChIInChI=1S/C6H9NOS/c1-5(8)6(3-7)4-9-2/h6H,4H2,1-2H3
InChIKeyXLMMITRSBFSJDL-UHFFFAOYSA-N
XLogP1.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-3-oxobutanenitrile?
The IUPAC name of 2-(methylsulfanylmethyl)-3-oxobutanenitrile (CID 139655378) is 2-(methylsulfanylmethyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(methylsulfanylmethyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(methylsulfanylmethyl)-3-oxobutanenitrile is CSCC(C#N)C(C)=O.
What is the InChIKey of 2-(methylsulfanylmethyl)-3-oxobutanenitrile?
The InChIKey is XLMMITRSBFSJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-5(8)6(3-7)4-9-2/h6H,4H2,1-2H3.
What are the key properties of 2-(methylsulfanylmethyl)-3-oxobutanenitrile?
2-(methylsulfanylmethyl)-3-oxobutanenitrile has a molecular weight of 143.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-3-oxobutanenitrile is sourced from PubChem (CID 139655378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).