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

C16H21NO3S — CID 61011351

IUPAC2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
SMILESCc1ccccc1SCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C16H21NO3S/c1-12-6-2-3-8-14(12)21-11-15(18)17-9-5-4-7-13(17)10-16(19)20/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,19,20)
InChIKeyNTSSCHYGQVGTON-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.94
Rot. Bonds5

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

2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid (PubChem CID 61011351) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
PubChem CID61011351
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
SMILESCc1ccccc1SCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C16H21NO3S/c1-12-6-2-3-8-14(12)21-11-15(18)17-9-5-4-7-13(17)10-16(19)20/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,19,20)
InChIKeyNTSSCHYGQVGTON-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671
2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 75431165
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271
2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid
CID 125175276
1-cycloheptyl-2-(2-methylphenyl)sulfanylethanone
CID 82932173
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-cyclopentyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095879
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025
2-[(2S)-1-[2-(2-methylphenyl)acetyl]piperidin-2-yl]acetamide
CID 95293984

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid (CID 61011351) is 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid is Cc1ccccc1SCC(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid?
The InChIKey is NTSSCHYGQVGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-6-2-3-8-14(12)21-11-15(18)17-9-5-4-7-13(17)10-16(19)20/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid?
2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid has a molecular weight of 307.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 61011351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).