ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate

C12H17ClN2O2S — CID 148571912

IUPACethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)C(C)(S)Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-4-17-11(16)8-5-6-9(14)10(7-8)15(3)12(2,13)18/h5-7,18H,4,14H2,1-3H3
InChIKeyMXANZCIGQUMUHI-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.72
Rot. Bonds4

About ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate

ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate (PubChem CID 148571912) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
PubChem CID148571912
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Nameethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)C(C)(S)Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-4-17-11(16)8-5-6-9(14)10(7-8)15(3)12(2,13)18/h5-7,18H,4,14H2,1-3H3
InChIKeyMXANZCIGQUMUHI-UHFFFAOYSA-N
XLogP2.72
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 82795723
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489
ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 82777016
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate (CID 148571912) is ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate is CCOC(=O)c1ccc(N)c(N(C)C(C)(S)Cl)c1.
What is the InChIKey of ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate?
The InChIKey is MXANZCIGQUMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-4-17-11(16)8-5-6-9(14)10(7-8)15(3)12(2,13)18/h5-7,18H,4,14H2,1-3H3.
What are the key properties of ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate?
ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate has a molecular weight of 288.80 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate is sourced from PubChem (CID 148571912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).