1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride

C17H21ClN2S — CID 53237667

IUPAC1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride
SMILESCc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIInChI=1S/C17H20N2S.ClH/c1-14-5-4-6-15(13-14)20-17-8-3-2-7-16(17)19-11-9-18-10-12-19;/h2-8,13,18H,9-12H2,1H3;1H
InChIKeyYTAWEBKOATVAHD-UHFFFAOYSA-N
MW320.89 g/mol
LogP3.98
Rot. Bonds3

About 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride

1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride (PubChem CID 53237667) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride
PubChem CID53237667
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride
SMILESCc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIInChI=1S/C17H20N2S.ClH/c1-14-5-4-6-15(13-14)20-17-8-3-2-7-16(17)19-11-9-18-10-12-19;/h2-8,13,18H,9-12H2,1H3;1H
InChIKeyYTAWEBKOATVAHD-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride (CID 53237667) is 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride is Cc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl.
What is the InChIKey of 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride?
The InChIKey is YTAWEBKOATVAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S.ClH/c1-14-5-4-6-15(13-14)20-17-8-3-2-7-16(17)19-11-9-18-10-12-19;/h2-8,13,18H,9-12H2,1H3;1H.
What are the key properties of 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride?
1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride has a molecular weight of 320.89 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)sulfanylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 53237667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).