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

C15H20N2O3S — CID 43521252

IUPAC2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
SMILESCc1ccccc1SCC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C15H20N2O3S/c1-12-4-2-3-5-13(12)21-11-14(18)17-8-6-16(7-9-17)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
InChIKeyDGFLTOPKICICRB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.32
Rot. Bonds5

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

2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid (PubChem CID 43521252) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
PubChem CID43521252
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
SMILESCc1ccccc1SCC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C15H20N2O3S/c1-12-4-2-3-5-13(12)21-11-14(18)17-8-6-16(7-9-17)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
InChIKeyDGFLTOPKICICRB-UHFFFAOYSA-N
XLogP1.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
N-(3-fluorophenyl)-2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 9020255
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118770415

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid (CID 43521252) is 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid is Cc1ccccc1SCC(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid?
The InChIKey is DGFLTOPKICICRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-4-2-3-5-13(12)21-11-14(18)17-8-6-16(7-9-17)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid?
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).