methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate

C9H20N4O2S — CID 170770454

IUPACmethyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)CCSCC/C(=N/N)NN
InChIInChI=1S/C9H20N4O2S/c1-7(9(14)15-2)3-5-16-6-4-8(12-10)13-11/h7H,3-6,10-11H2,1-2H3,(H,12,13)
InChIKeyLMIRGLWERLVNTL-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.04
Rot. Bonds7

About methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate

methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate (PubChem CID 170770454) has the molecular formula C9H20N4O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate
PubChem CID170770454
Molecular FormulaC9H20N4O2S
Molecular Weight248.35 g/mol
Exact Mass248.13
IUPAC Namemethyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)CCSCC/C(=N/N)NN
InChIInChI=1S/C9H20N4O2S/c1-7(9(14)15-2)3-5-16-6-4-8(12-10)13-11/h7H,3-6,10-11H2,1-2H3,(H,12,13)
InChIKeyLMIRGLWERLVNTL-UHFFFAOYSA-N
XLogP0.04
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
CID 90899795
methyl 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanoate
CID 63033198
methyl 4-iodo-2-methylbutanoate
CID 71420285
hydrazinyl 3-(3-aminobutylsulfanyl)propanoate
CID 66336784
(5Z)-5-hydrazinyl-5-hydrazinylidenepentanamide
CID 130354637
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl 3-[2-(3-bromobutylsulfanyl)ethylsulfanyl]propanoate
CID 76684886
methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652860
methyl 3-[2-[(3S)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652859
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate?
The IUPAC name of methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate (CID 170770454) is methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate.
What is the SMILES notation for methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate?
The canonical SMILES for methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate is COC(=O)C(C)CCSCC/C(=N/N)NN.
What is the InChIKey of methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate?
The InChIKey is LMIRGLWERLVNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2S/c1-7(9(14)15-2)3-5-16-6-4-8(12-10)13-11/h7H,3-6,10-11H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate?
methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate has a molecular weight of 248.35 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]sulfanyl-2-methylbutanoate is sourced from PubChem (CID 170770454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).