[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate

C20H24N2O3S — CID 130453931

IUPAC[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
SMILESCc1ccc(Sc2ccccc2N2CCN(COC(=O)O)CC2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-15-7-8-18(16(2)13-15)26-19-6-4-3-5-17(19)22-11-9-21(10-12-22)14-25-20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyAKKNBEFJVIJPOS-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.23
Rot. Bonds5

About [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate

[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate (PubChem CID 130453931) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
PubChem CID130453931
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
SMILESCc1ccc(Sc2ccccc2N2CCN(COC(=O)O)CC2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-15-7-8-18(16(2)13-15)26-19-6-4-3-5-17(19)22-11-9-21(10-12-22)14-25-20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyAKKNBEFJVIJPOS-UHFFFAOYSA-N
XLogP4.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
The IUPAC name of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate (CID 130453931) is [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate.
What is the SMILES notation for [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
The canonical SMILES for [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate is Cc1ccc(Sc2ccccc2N2CCN(COC(=O)O)CC2)c(C)c1.
What is the InChIKey of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
The InChIKey is AKKNBEFJVIJPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-7-8-18(16(2)13-15)26-19-6-4-3-5-17(19)22-11-9-21(10-12-22)14-25-20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24).
What are the key properties of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate has a molecular weight of 372.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate is sourced from PubChem (CID 130453931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).