2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile

C6H9NOS — CID 139661291

IUPAC2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile
SMILESCC(C)(C=O)SCC#N
InChIInChI=1S/C6H9NOS/c1-6(2,5-8)9-4-3-7/h5H,4H2,1-2H3
InChIKeySHFIIVDKBLHBNR-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.22
Rot. Bonds3

About 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile

2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile (PubChem CID 139661291) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile
PubChem CID139661291
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile
SMILESCC(C)(C=O)SCC#N
InChIInChI=1S/C6H9NOS/c1-6(2,5-8)9-4-3-7/h5H,4H2,1-2H3
InChIKeySHFIIVDKBLHBNR-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile (CID 139661291) is 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile is CC(C)(C=O)SCC#N.
What is the InChIKey of 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile?
The InChIKey is SHFIIVDKBLHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-6(2,5-8)9-4-3-7/h5H,4H2,1-2H3.
What are the key properties of 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile?
2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile has a molecular weight of 143.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-oxopropan-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 139661291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).