2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid

C12H16ClNO5S — CID 2923153

IUPAC2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H14ClNOS.C2H2O4/c11-9-1-3-10(4-2-9)14-8-6-12-5-7-13;3-1(4)2(5)6/h1-4,12-13H,5-8H2;(H,3,4)(H,5,6)
InChIKeyWBYKFMNHMRAJHC-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.17
Rot. Bonds6

About 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid

2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid (PubChem CID 2923153) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid
PubChem CID2923153
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H14ClNOS.C2H2O4/c11-9-1-3-10(4-2-9)14-8-6-12-5-7-13;3-1(4)2(5)6/h1-4,12-13H,5-8H2;(H,3,4)(H,5,6)
InChIKeyWBYKFMNHMRAJHC-UHFFFAOYSA-N
XLogP1.17
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid (CID 2923153) is 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCNCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid?
The InChIKey is WBYKFMNHMRAJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS.C2H2O4/c11-9-1-3-10(4-2-9)14-8-6-12-5-7-13;3-1(4)2(5)6/h1-4,12-13H,5-8H2;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid?
2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid has a molecular weight of 321.78 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethylamino]ethanol;oxalic acid is sourced from PubChem (CID 2923153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).