ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate

C13H19NO3S — CID 23240023

IUPACethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=S(\C)CCOC)cc1
InChIInChI=1S/C13H19NO3S/c1-4-17-13(15)11-5-7-12(8-6-11)14-18(3)10-9-16-2/h5-8H,4,9-10H2,1-3H3
InChIKeyHXHFREQBYVQTMA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.57
Rot. Bonds6

About ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate

ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate (PubChem CID 23240023) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate
PubChem CID23240023
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=S(\C)CCOC)cc1
InChIInChI=1S/C13H19NO3S/c1-4-17-13(15)11-5-7-12(8-6-11)14-18(3)10-9-16-2/h5-8H,4,9-10H2,1-3H3
InChIKeyHXHFREQBYVQTMA-UHFFFAOYSA-N
XLogP2.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)sulfamoyl]benzoate
CID 55729104
ethyl 4-dimethoxyphosphorylbenzoate
CID 86052648

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate (CID 23240023) is ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate is CCOC(=O)c1ccc(/N=S(\C)CCOC)cc1.
What is the InChIKey of ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate?
The InChIKey is HXHFREQBYVQTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-17-13(15)11-5-7-12(8-6-11)14-18(3)10-9-16-2/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate?
ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate has a molecular weight of 269.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate is sourced from PubChem (CID 23240023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).