1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine

C18H22N2OS — CID 53238123

IUPAC1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
SMILESCOc1cc(C)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C18H22N2OS/c1-14-7-8-18(16(13-14)21-2)22-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
InChIKeyQNJWNYDKHQYCPI-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.56
Rot. Bonds4

About 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine

1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine (PubChem CID 53238123) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine.

Molecular Properties

Compound Name1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
PubChem CID53238123
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
SMILESCOc1cc(C)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C18H22N2OS/c1-14-7-8-18(16(13-14)21-2)22-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
InChIKeyQNJWNYDKHQYCPI-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine?
The IUPAC name of 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine (CID 53238123) is 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine.
What is the SMILES notation for 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine?
The canonical SMILES for 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine is COc1cc(C)ccc1Sc1ccccc1N1CCNCC1.
What is the InChIKey of 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine?
The InChIKey is QNJWNYDKHQYCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14-7-8-18(16(13-14)21-2)22-17-6-4-3-5-15(17)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3.
What are the key properties of 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine?
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine has a molecular weight of 314.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine is sourced from PubChem (CID 53238123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).