methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate

C8H16N2O3S — CID 63582149

IUPACmethyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC(C)CC(=O)NN
InChIInChI=1S/C8H16N2O3S/c1-6(5-7(11)10-9)14-4-3-8(12)13-2/h6H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyZUPSRPWVQIDAIS-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.05
Rot. Bonds6

About methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate

methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate (PubChem CID 63582149) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
PubChem CID63582149
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Namemethyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC(C)CC(=O)NN
InChIInChI=1S/C8H16N2O3S/c1-6(5-7(11)10-9)14-4-3-8(12)13-2/h6H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyZUPSRPWVQIDAIS-UHFFFAOYSA-N
XLogP0.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate 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

3-propylsulfanylbutanehydrazide
CID 63582677
3-ethylsulfanylbutanehydrazide
CID 63582860
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 3-(1-hydrazinyl-1-oxobutan-2-yl)sulfanylpropanoate
CID 63580664
methyl 3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylbutanoate
CID 66114616
3-(3-amino-2-methylpropyl)sulfanylbutanehydrazide
CID 66226073
3-[1-(3-hydrazinyl-3-oxopropyl)sulfanylethylsulfanyl]propanehydrazide
CID 140969773
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
hydrazinyl 3-butan-2-ylsulfanylpropanoate
CID 66337707
3-(3-methylbutan-2-ylsulfanyl)propanehydrazide
CID 107760969
methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate
CID 64613726
methyl 3-nonylsulfanylbutanoate
CID 66115524

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate (CID 63582149) is methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate is COC(=O)CCSC(C)CC(=O)NN.
What is the InChIKey of methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate?
The InChIKey is ZUPSRPWVQIDAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-6(5-7(11)10-9)14-4-3-8(12)13-2/h6H,3-5,9H2,1-2H3,(H,10,11).
What are the key properties of methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate?
methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate has a molecular weight of 220.29 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate is sourced from PubChem (CID 63582149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).