ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate

C12H16ClNO2S — CID 10468549

IUPACethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate
SMILESCCOC(=O)CNCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2S/c1-2-16-12(15)9-14-7-8-17-11-5-3-10(13)4-6-11/h3-6,14H,2,7-9H2,1H3
InChIKeyFFQWTPJUFLSIAN-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate

ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate (PubChem CID 10468549) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate
PubChem CID10468549
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate
SMILESCCOC(=O)CNCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2S/c1-2-16-12(15)9-14-7-8-17-11-5-3-10(13)4-6-11/h3-6,14H,2,7-9H2,1H3
InChIKeyFFQWTPJUFLSIAN-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate (CID 10468549) is ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate is CCOC(=O)CNCCSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
The InChIKey is FFQWTPJUFLSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-2-16-12(15)9-14-7-8-17-11-5-3-10(13)4-6-11/h3-6,14H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate has a molecular weight of 273.79 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate is sourced from PubChem (CID 10468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).