1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile

C11H17N3OS — CID 18772227

IUPAC1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCSC(C)(C)C(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C11H17N3OS/c1-11(2,16-3)9(13)10(15)14-6-4-5-8(14)7-12/h4-5,8-9H,6,13H2,1-3H3
InChIKeyAOAICCRPWCDWKW-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.75
Rot. Bonds3

About 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile

1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 18772227) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
PubChem CID18772227
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCSC(C)(C)C(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C11H17N3OS/c1-11(2,16-3)9(13)10(15)14-6-4-5-8(14)7-12/h4-5,8-9H,6,13H2,1-3H3
InChIKeyAOAICCRPWCDWKW-UHFFFAOYSA-N
XLogP0.75
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile (CID 18772227) is 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile is CSC(C)(C)C(N)C(=O)N1CC=CC1C#N.
What is the InChIKey of 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is AOAICCRPWCDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-11(2,16-3)9(13)10(15)14-6-4-5-8(14)7-12/h4-5,8-9H,6,13H2,1-3H3.
What are the key properties of 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 239.34 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 18772227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).