2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid

C9H16N2O3S — CID 43521433

IUPAC2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid
SMILESCSCC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H16N2O3S/c1-15-7-8(12)11-4-2-10(3-5-11)6-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyPJKGTNHLDOUFLS-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.42
Rot. Bonds4

About 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid

2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid (PubChem CID 43521433) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid
PubChem CID43521433
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid
SMILESCSCC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H16N2O3S/c1-15-7-8(12)11-4-2-10(3-5-11)6-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyPJKGTNHLDOUFLS-UHFFFAOYSA-N
XLogP-0.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid (CID 43521433) is 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid is CSCC(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid?
The InChIKey is PJKGTNHLDOUFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-15-7-8(12)11-4-2-10(3-5-11)6-9(13)14/h2-7H2,1H3,(H,13,14).
What are the key properties of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid?
2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid has a molecular weight of 232.30 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).