2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile

C7H14N2OS — CID 131212061

IUPAC2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile
SMILESCC(CS(C)=O)N(C)CC#N
InChIInChI=1S/C7H14N2OS/c1-7(6-11(3)10)9(2)5-4-8/h7H,5-6H2,1-3H3
InChIKeyJKDZUZAXDDMDEZ-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.21
Rot. Bonds4

About 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile

2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile (PubChem CID 131212061) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile
PubChem CID131212061
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile
SMILESCC(CS(C)=O)N(C)CC#N
InChIInChI=1S/C7H14N2OS/c1-7(6-11(3)10)9(2)5-4-8/h7H,5-6H2,1-3H3
InChIKeyJKDZUZAXDDMDEZ-UHFFFAOYSA-N
XLogP0.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(dimethylamino)propyl-methylamino]acetonitrile
CID 141002241
2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile
CID 115687898
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229
(2R)-N-benzyl-N-methyl-1-[(S)-methylsulfinyl]propan-2-amine
CID 124594306
3-cyano-N,N-dimethyl-2-methylsulfinylpropanamide
CID 87659980
2-[cyanomethyl(methyl)amino]butanamide
CID 62900421
ethyl 2-[cyanomethyl(methyl)amino]butanoate
CID 64660730
2-[methyl(1-methylsulfinylpropan-2-yl)amino]-N-phenylacetamide
CID 75521176
N-methyl-N-prop-2-ynylbutan-2-amine
CID 3072560
(2S)-N-methyl-N-prop-2-ynylbutan-2-amine
CID 15688751
(2R)-1-methylsulfinylpropan-2-amine
CID 88956942
(2S)-1-[(R)-methylsulfinyl]propan-2-amine
CID 96718307

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile?
The IUPAC name of 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile (CID 131212061) is 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile.
What is the SMILES notation for 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile?
The canonical SMILES for 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile is CC(CS(C)=O)N(C)CC#N.
What is the InChIKey of 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile?
The InChIKey is JKDZUZAXDDMDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-7(6-11(3)10)9(2)5-4-8/h7H,5-6H2,1-3H3.
What are the key properties of 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile?
2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile has a molecular weight of 174.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile is sourced from PubChem (CID 131212061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).