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

C18H23ClN2S — CID 66860907

IUPAC1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIInChI=1S/C18H22N2S.ClH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H
InChIKeyJOJYHYRCIYAVHN-UHFFFAOYSA-N
MW334.92 g/mol
LogP4.29
Rot. Bonds3

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

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride (PubChem CID 66860907) has the molecular formula C18H23ClN2S and a molecular weight of 334.92 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
PubChem CID66860907
Molecular FormulaC18H23ClN2S
Molecular Weight334.92 g/mol
Exact Mass334.13
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIInChI=1S/C18H22N2S.ClH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H
InChIKeyJOJYHYRCIYAVHN-UHFFFAOYSA-N
XLogP4.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride (CID 66860907) is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride is Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The InChIKey is JOJYHYRCIYAVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S.ClH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H.
What are the key properties of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride?
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride has a molecular weight of 334.92 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 66860907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).