1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid

C20H24N2O4S — CID 118277120

IUPAC1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2S.C2H2O4/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;3-1(4)2(5)6/h3-8,13,19H,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOUTVWTFERZZVKT-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.02
Rot. Bonds3

About 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid (PubChem CID 118277120) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
PubChem CID118277120
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2S.C2H2O4/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;3-1(4)2(5)6/h3-8,13,19H,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOUTVWTFERZZVKT-UHFFFAOYSA-N
XLogP3.02
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.02
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-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid (CID 118277120) is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid is Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid?
The InChIKey is OUTVWTFERZZVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S.C2H2O4/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;3-1(4)2(5)6/h3-8,13,19H,9-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid?
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid has a molecular weight of 388.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid is sourced from PubChem (CID 118277120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).