ethyl 4-hydrazinyl-3-sulfanylbenzoate

C9H12N2O2S — CID 131053628

IUPACethyl 4-hydrazinyl-3-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(NN)c(S)c1
InChIInChI=1S/C9H12N2O2S/c1-2-13-9(12)6-3-4-7(11-10)8(14)5-6/h3-5,11,14H,2,10H2,1H3
InChIKeyWSYNPNSMDPLGHH-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.44
Rot. Bonds3

About ethyl 4-hydrazinyl-3-sulfanylbenzoate

ethyl 4-hydrazinyl-3-sulfanylbenzoate (PubChem CID 131053628) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 4-hydrazinyl-3-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-hydrazinyl-3-sulfanylbenzoate
PubChem CID131053628
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameethyl 4-hydrazinyl-3-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(NN)c(S)c1
InChIInChI=1S/C9H12N2O2S/c1-2-13-9(12)6-3-4-7(11-10)8(14)5-6/h3-5,11,14H,2,10H2,1H3
InChIKeyWSYNPNSMDPLGHH-UHFFFAOYSA-N
XLogP1.44
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 4-hydrazinyl-3-sulfanylbenzoate 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

ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-hydrazinyl-4-iodobenzoate
CID 131192878
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydrazinyl-3-sulfanylbenzoate?
The IUPAC name of ethyl 4-hydrazinyl-3-sulfanylbenzoate (CID 131053628) is ethyl 4-hydrazinyl-3-sulfanylbenzoate.
What is the SMILES notation for ethyl 4-hydrazinyl-3-sulfanylbenzoate?
The canonical SMILES for ethyl 4-hydrazinyl-3-sulfanylbenzoate is CCOC(=O)c1ccc(NN)c(S)c1.
What is the InChIKey of ethyl 4-hydrazinyl-3-sulfanylbenzoate?
The InChIKey is WSYNPNSMDPLGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-13-9(12)6-3-4-7(11-10)8(14)5-6/h3-5,11,14H,2,10H2,1H3.
What are the key properties of ethyl 4-hydrazinyl-3-sulfanylbenzoate?
ethyl 4-hydrazinyl-3-sulfanylbenzoate has a molecular weight of 212.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydrazinyl-3-sulfanylbenzoate is sourced from PubChem (CID 131053628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).