2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile

C14H18N2O2S2 — CID 63907058

IUPAC2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
SMILESCNC(C#N)(CSc1ccc(S(C)(=O)=O)cc1)C1CC1
InChIInChI=1S/C14H18N2O2S2/c1-16-14(9-15,11-3-4-11)10-19-12-5-7-13(8-6-12)20(2,17)18/h5-8,11,16H,3-4,10H2,1-2H3
InChIKeyRJNJJANOAWXUQT-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.07
Rot. Bonds6

About 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile

2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile (PubChem CID 63907058) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
PubChem CID63907058
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
SMILESCNC(C#N)(CSc1ccc(S(C)(=O)=O)cc1)C1CC1
InChIInChI=1S/C14H18N2O2S2/c1-16-14(9-15,11-3-4-11)10-19-12-5-7-13(8-6-12)20(2,17)18/h5-8,11,16H,3-4,10H2,1-2H3
InChIKeyRJNJJANOAWXUQT-UHFFFAOYSA-N
XLogP2.07
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-3-(2,5-dimethylphenyl)sulfanyl-2-(methylamino)propanenitrile
CID 63908530
2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781762
2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
CID 63908641
2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile
CID 63238013
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile
CID 116955743
trans-(1R,2R)-2-(4-methylsulfonylphenyl)sulfanylcyclopentan-1-ol
CID 102735746
2-(ethylamino)-2-methyl-3-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 63237795
2-cyclopropyl-3-(2-methoxyphenoxy)-2-(methylamino)propanenitrile
CID 63906095

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile (CID 63907058) is 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile is CNC(C#N)(CSc1ccc(S(C)(=O)=O)cc1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
The InChIKey is RJNJJANOAWXUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-16-14(9-15,11-3-4-11)10-19-12-5-7-13(8-6-12)20(2,17)18/h5-8,11,16H,3-4,10H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile?
2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile has a molecular weight of 310.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile is sourced from PubChem (CID 63907058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).