1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid

C14H19ClN2O4S — CID 2944755

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid
SMILESClc1ccc(SCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C12H17ClN2S.C2H2O4/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15;3-1(4)2(5)6/h1-4,14H,5-10H2;(H,3,4)(H,5,6)
InChIKeyQDCZJJYZPWOUDZ-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.49
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid

1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid (PubChem CID 2944755) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid
PubChem CID2944755
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid
SMILESClc1ccc(SCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C12H17ClN2S.C2H2O4/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15;3-1(4)2(5)6/h1-4,14H,5-10H2;(H,3,4)(H,5,6)
InChIKeyQDCZJJYZPWOUDZ-UHFFFAOYSA-N
XLogP1.49
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid (CID 2944755) is 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid is Clc1ccc(SCCN2CCNCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid?
The InChIKey is QDCZJJYZPWOUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S.C2H2O4/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15;3-1(4)2(5)6/h1-4,14H,5-10H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid?
1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid has a molecular weight of 346.84 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine;oxalic acid is sourced from PubChem (CID 2944755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).