ethyl 3-amino-5-ethylsulfanylbenzoate

C11H15NO2S — CID 69357378

IUPACethyl 3-amino-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(SCC)c1
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)8-5-9(12)7-10(6-8)15-4-2/h5-7H,3-4,12H2,1-2H3
InChIKeyHNSUSTKFBWTCQH-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.56
Rot. Bonds4

About ethyl 3-amino-5-ethylsulfanylbenzoate

ethyl 3-amino-5-ethylsulfanylbenzoate (PubChem CID 69357378) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 3-amino-5-ethylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-ethylsulfanylbenzoate
PubChem CID69357378
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl 3-amino-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(SCC)c1
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)8-5-9(12)7-10(6-8)15-4-2/h5-7H,3-4,12H2,1-2H3
InChIKeyHNSUSTKFBWTCQH-UHFFFAOYSA-N
XLogP2.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-ethylsulfanylbenzoate?
The IUPAC name of ethyl 3-amino-5-ethylsulfanylbenzoate (CID 69357378) is ethyl 3-amino-5-ethylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-amino-5-ethylsulfanylbenzoate?
The canonical SMILES for ethyl 3-amino-5-ethylsulfanylbenzoate is CCOC(=O)c1cc(N)cc(SCC)c1.
What is the InChIKey of ethyl 3-amino-5-ethylsulfanylbenzoate?
The InChIKey is HNSUSTKFBWTCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-14-11(13)8-5-9(12)7-10(6-8)15-4-2/h5-7H,3-4,12H2,1-2H3.
What are the key properties of ethyl 3-amino-5-ethylsulfanylbenzoate?
ethyl 3-amino-5-ethylsulfanylbenzoate has a molecular weight of 225.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-ethylsulfanylbenzoate is sourced from PubChem (CID 69357378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).