2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid

C13H23NO3S — CID 54899334

IUPAC2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid
SMILESCCCCSCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-2-3-8-18-10-12(15)14-7-5-4-6-11(14)9-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyYYLGUBRFBSDJSW-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.38
Rot. Bonds7

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

2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid (PubChem CID 54899334) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid
PubChem CID54899334
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid
SMILESCCCCSCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-2-3-8-18-10-12(15)14-7-5-4-6-11(14)9-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyYYLGUBRFBSDJSW-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid (CID 54899334) is 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid is CCCCSCC(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
The InChIKey is YYLGUBRFBSDJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-3-8-18-10-12(15)14-7-5-4-6-11(14)9-13(16)17/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid?
2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid has a molecular weight of 273.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-butylsulfanylacetyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 54899334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).