6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid

C19H25N3O6S — CID 159551800

IUPAC6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid
SMILESCS(=O)c1ccc(C(CCCCC#N)=NOCCN)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21N3O2S.C4H4O4/c1-21(19)14-8-6-13(7-9-14)15(18-20-12-11-17)5-3-2-4-10-16;5-3(6)1-2-4(7)8/h6-9H,2-5,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMFMIHPVIHVKKLK-WLHGVMLRSA-N
MW423.49 g/mol
LogP1.90
Rot. Bonds11

About 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid

6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid (PubChem CID 159551800) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid
PubChem CID159551800
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid
SMILESCS(=O)c1ccc(C(CCCCC#N)=NOCCN)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21N3O2S.C4H4O4/c1-21(19)14-8-6-13(7-9-14)15(18-20-12-11-17)5-3-2-4-10-16;5-3(6)1-2-4(7)8/h6-9H,2-5,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMFMIHPVIHVKKLK-WLHGVMLRSA-N
XLogP1.90
TPSA163.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-chloro-1-(4-methylsulfinylphenyl)pentylidene]amino]oxyethanamine
CID 154348891
2-[[6-chloro-1-(4-methylsulfinylphenyl)hexylidene]amino]oxyethanamine
CID 161190089
7-(2-aminoethoxyimino)-7-(3,4-dichlorophenyl)heptanenitrile
CID 88810855
2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;(E)-but-2-enedioic acid
CID 88812782
7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
CID 21396437
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
(Z)-but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 46781631
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
(Z)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(Z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 119090957
(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 170907862
bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid
CID 5462634
2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 131708504

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid?
The IUPAC name of 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid (CID 159551800) is 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid.
What is the SMILES notation for 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid?
The canonical SMILES for 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid is CS(=O)c1ccc(C(CCCCC#N)=NOCCN)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid?
The InChIKey is MFMIHPVIHVKKLK-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H21N3O2S.C4H4O4/c1-21(19)14-8-6-13(7-9-14)15(18-20-12-11-17)5-3-2-4-10-16;5-3(6)1-2-4(7)8/h6-9H,2-5,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid?
6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid has a molecular weight of 423.49 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid is sourced from PubChem (CID 159551800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).