2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

C18H22N2S — CID 129009771

IUPAC2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(c2ccccc2Sc2ccc(C)cc2C)C1([2H])[2H]
InChIInChI=1S/C18H22N2S/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/i9D2,10D2,11D2,12D2
InChIKeyYQNWZWMKLDQSAC-PMCMNDOISA-N
MW306.50 g/mol
LogP3.86
Rot. Bonds3

About 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (PubChem CID 129009771) has the molecular formula C18H22N2S and a molecular weight of 306.50 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
PubChem CID129009771
Molecular FormulaC18H22N2S
Molecular Weight306.50 g/mol
Exact Mass306.20
IUPAC Name2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(c2ccccc2Sc2ccc(C)cc2C)C1([2H])[2H]
InChIInChI=1S/C18H22N2S/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/i9D2,10D2,11D2,12D2
InChIKeyYQNWZWMKLDQSAC-PMCMNDOISA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (CID 129009771) is 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.
What is the SMILES notation for 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The canonical SMILES for 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is [2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(c2ccccc2Sc2ccc(C)cc2C)C1([2H])[2H].
What is the InChIKey of 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The InChIKey is YQNWZWMKLDQSAC-PMCMNDOISA-N. The full InChI is InChI=1S/C18H22N2S/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/i9D2,10D2,11D2,12D2.
What are the key properties of 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine has a molecular weight of 306.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6-octadeuterio-1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is sourced from PubChem (CID 129009771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).