4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid

C12H16N2O2S — CID 69368376

IUPAC4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
SMILESCSc1ccc(N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C12H16N2O2S/c1-17-11-4-2-10(3-5-11)13-6-8-14(9-7-13)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyQKQUEDGPUBKRHZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.21
Rot. Bonds2

About 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid

4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid (PubChem CID 69368376) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
PubChem CID69368376
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
SMILESCSc1ccc(N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C12H16N2O2S/c1-17-11-4-2-10(3-5-11)13-6-8-14(9-7-13)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyQKQUEDGPUBKRHZ-UHFFFAOYSA-N
XLogP2.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
[4-(4-acetylpiperazin-1-yl)phenyl] thiohypochlorite
CID 143497472
(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 166135522
(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
CID 7328992
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid
CID 91146078
4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
CID 90897710
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 8684825
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid (CID 69368376) is 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid is CSc1ccc(N2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid?
The InChIKey is QKQUEDGPUBKRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-17-11-4-2-10(3-5-11)13-6-8-14(9-7-13)12(15)16/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid?
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 69368376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).