ethyl 3-hydrazinyl-4-methylsulfanylbenzoate

C10H14N2O2S — CID 134642597

IUPACethyl 3-hydrazinyl-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(SC)c(NN)c1
InChIInChI=1S/C10H14N2O2S/c1-3-14-10(13)7-4-5-9(15-2)8(6-7)12-11/h4-6,12H,3,11H2,1-2H3
InChIKeyIASFLADECHHVGO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.87
Rot. Bonds4

About ethyl 3-hydrazinyl-4-methylsulfanylbenzoate

ethyl 3-hydrazinyl-4-methylsulfanylbenzoate (PubChem CID 134642597) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 3-hydrazinyl-4-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-hydrazinyl-4-methylsulfanylbenzoate
PubChem CID134642597
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Nameethyl 3-hydrazinyl-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(SC)c(NN)c1
InChIInChI=1S/C10H14N2O2S/c1-3-14-10(13)7-4-5-9(15-2)8(6-7)12-11/h4-6,12H,3,11H2,1-2H3
InChIKeyIASFLADECHHVGO-UHFFFAOYSA-N
XLogP1.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-hydrazinyl-4-iodobenzoate
CID 131192878
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829
ethyl 4-hydrazinyl-3-sulfanylbenzoate
CID 131053628
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
CID 134643770
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydrazinyl-4-methylsulfanylbenzoate?
The IUPAC name of ethyl 3-hydrazinyl-4-methylsulfanylbenzoate (CID 134642597) is ethyl 3-hydrazinyl-4-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-hydrazinyl-4-methylsulfanylbenzoate?
The canonical SMILES for ethyl 3-hydrazinyl-4-methylsulfanylbenzoate is CCOC(=O)c1ccc(SC)c(NN)c1.
What is the InChIKey of ethyl 3-hydrazinyl-4-methylsulfanylbenzoate?
The InChIKey is IASFLADECHHVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-14-10(13)7-4-5-9(15-2)8(6-7)12-11/h4-6,12H,3,11H2,1-2H3.
What are the key properties of ethyl 3-hydrazinyl-4-methylsulfanylbenzoate?
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate has a molecular weight of 226.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydrazinyl-4-methylsulfanylbenzoate is sourced from PubChem (CID 134642597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).