methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate

C6H12N2O2S — CID 24749244

IUPACmethyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate
SMILESCOC(=O)/C(CCSC)=N/N
InChIInChI=1S/C6H12N2O2S/c1-10-6(9)5(8-7)3-4-11-2/h3-4,7H2,1-2H3/b8-5+
InChIKeyMIECCFPHCGQODZ-VMPITWQZSA-N
MW176.24 g/mol
LogP0.23
Rot. Bonds4

About methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate

methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate (PubChem CID 24749244) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate
PubChem CID24749244
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Namemethyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate
SMILESCOC(=O)/C(CCSC)=N/N
InChIInChI=1S/C6H12N2O2S/c1-10-6(9)5(8-7)3-4-11-2/h3-4,7H2,1-2H3/b8-5+
InChIKeyMIECCFPHCGQODZ-VMPITWQZSA-N
XLogP0.23
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
methyl N-(2-methylsulfanylethoxy)carbamate
CID 130877598
N-(2-amino-2-oxoethyl)-3-methylsulfanylpropanamide
CID 60668278
methyl (2Z)-2-hydrazinylidene-3-(4-methoxyphenyl)propanoate
CID 101474748
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
N-(2-amino-2-oxoethoxy)-3-methylsulfanylpropanamide
CID 112551095
2-[2-[2-(3-methylsulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 3-methylsulfanylpropanoate
CID 172537073
methyl (2Z)-2-hydroxyiminobutanoate
CID 19738587
methyl 2-methyliminobutanoate
CID 20717772
ethane;N-methyl-3-methylsulfanylpropanamide
CID 143646682
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
dimethyl oxalate
CID 11120

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate (CID 24749244) is methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate is COC(=O)/C(CCSC)=N/N.
What is the InChIKey of methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate?
The InChIKey is MIECCFPHCGQODZ-VMPITWQZSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-10-6(9)5(8-7)3-4-11-2/h3-4,7H2,1-2H3/b8-5+.
What are the key properties of methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate?
methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate has a molecular weight of 176.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-hydrazinylidene-4-methylsulfanylbutanoate is sourced from PubChem (CID 24749244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).