(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid

C8H16N2O2S — CID 170266617

IUPAC(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid
SMILESCSCCN1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C8H16N2O2S/c1-13-5-4-10-3-2-9-7(6-10)8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyPDTOMOBSQFRANE-SSDOTTSWSA-N
MW204.29 g/mol
LogP-0.29
Rot. Bonds4

About (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid

(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid (PubChem CID 170266617) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid
PubChem CID170266617
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid
SMILESCSCCN1CCN[C@@H](C(=O)O)C1
InChIInChI=1S/C8H16N2O2S/c1-13-5-4-10-3-2-9-7(6-10)8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyPDTOMOBSQFRANE-SSDOTTSWSA-N
XLogP-0.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid (CID 170266617) is (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid is CSCCN1CCN[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid?
The InChIKey is PDTOMOBSQFRANE-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-13-5-4-10-3-2-9-7(6-10)8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid?
(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 170266617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).