4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol

C18H22N2OS — CID 126620896

IUPAC4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
SMILESCc1ccc(Sc2ccccc2N2CCNC(O)C2)c(C)c1
InChIInChI=1S/C18H22N2OS/c1-13-7-8-16(14(2)11-13)22-17-6-4-3-5-15(17)20-10-9-19-18(21)12-20/h3-8,11,18-19,21H,9-10,12H2,1-2H3
InChIKeyVGDHGCOYOFXHOU-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.18
Rot. Bonds3

About 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol

4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol (PubChem CID 126620896) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
PubChem CID126620896
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
SMILESCc1ccc(Sc2ccccc2N2CCNC(O)C2)c(C)c1
InChIInChI=1S/C18H22N2OS/c1-13-7-8-16(14(2)11-13)22-17-6-4-3-5-15(17)20-10-9-19-18(21)12-20/h3-8,11,18-19,21H,9-10,12H2,1-2H3
InChIKeyVGDHGCOYOFXHOU-UHFFFAOYSA-N
XLogP3.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol (CID 126620896) is 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol is Cc1ccc(Sc2ccccc2N2CCNC(O)C2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol?
The InChIKey is VGDHGCOYOFXHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-7-8-16(14(2)11-13)22-17-6-4-3-5-15(17)20-10-9-19-18(21)12-20/h3-8,11,18-19,21H,9-10,12H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol?
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol has a molecular weight of 314.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol is sourced from PubChem (CID 126620896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).