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

C14H20ClNO5S — CID 2922902

IUPAC2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNOS.C2H2O4/c13-11-3-5-12(6-4-11)16-10-2-1-7-14-8-9-15;3-1(4)2(5)6/h3-6,14-15H,1-2,7-10H2;(H,3,4)(H,5,6)
InChIKeyCHCKHNWOHQMLKP-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.95
Rot. Bonds8

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

2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid (PubChem CID 2922902) has the molecular formula C14H20ClNO5S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid
PubChem CID2922902
Molecular FormulaC14H20ClNO5S
Molecular Weight349.84 g/mol
Exact Mass349.08
IUPAC Name2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNOS.C2H2O4/c13-11-3-5-12(6-4-11)16-10-2-1-7-14-8-9-15;3-1(4)2(5)6/h3-6,14-15H,1-2,7-10H2;(H,3,4)(H,5,6)
InChIKeyCHCKHNWOHQMLKP-UHFFFAOYSA-N
XLogP1.95
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.95
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'}

Analyze 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid (CID 2922902) is 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCNCCCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid?
The InChIKey is CHCKHNWOHQMLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS.C2H2O4/c13-11-3-5-12(6-4-11)16-10-2-1-7-14-8-9-15;3-1(4)2(5)6/h3-6,14-15H,1-2,7-10H2;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid?
2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid has a molecular weight of 349.84 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanylbutylamino]ethanol;oxalic acid is sourced from PubChem (CID 2922902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).