ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate

C11H13NO2S — CID 13302179

IUPACethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCCOC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C11H13NO2S/c1-2-14-11(13)9-5-3-8(4-6-9)7-10(12)15/h3-6H,2,7H2,1H3,(H2,12,15)
InChIKeyZACAOEUWHIBGSB-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.69
Rot. Bonds4

About ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate

ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate (PubChem CID 13302179) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
PubChem CID13302179
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Nameethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCCOC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C11H13NO2S/c1-2-14-11(13)9-5-3-8(4-6-9)7-10(12)15/h3-6H,2,7H2,1H3,(H2,12,15)
InChIKeyZACAOEUWHIBGSB-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate 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

methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The IUPAC name of ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate (CID 13302179) is ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate.
What is the SMILES notation for ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The canonical SMILES for ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate is CCOC(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
The InChIKey is ZACAOEUWHIBGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-14-11(13)9-5-3-8(4-6-9)7-10(12)15/h3-6H,2,7H2,1H3,(H2,12,15).
What are the key properties of ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate?
ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate has a molecular weight of 223.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate is sourced from PubChem (CID 13302179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).