2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid

C14H15NO3S — CID 91428354

IUPAC2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid
SMILESO=C(O)CN1C(=O)CCC(Cc2ccccc2)C1=S
InChIInChI=1S/C14H15NO3S/c16-12-7-6-11(8-10-4-2-1-3-5-10)14(19)15(12)9-13(17)18/h1-5,11H,6-9H2,(H,17,18)
InChIKeyUNOAMJSHPZIFDZ-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.88
Rot. Bonds4

About 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid

2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid (PubChem CID 91428354) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid
PubChem CID91428354
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid
SMILESO=C(O)CN1C(=O)CCC(Cc2ccccc2)C1=S
InChIInChI=1S/C14H15NO3S/c16-12-7-6-11(8-10-4-2-1-3-5-10)14(19)15(12)9-13(17)18/h1-5,11H,6-9H2,(H,17,18)
InChIKeyUNOAMJSHPZIFDZ-UHFFFAOYSA-N
XLogP1.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid
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1-[2-(2-benzyl-4-cyclopropylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
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2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458273
2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)acetic acid
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3-benzyl-1-ethylpyrrolidine-2,5-dione
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4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetic acid
CID 70097452
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid (CID 91428354) is 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid is O=C(O)CN1C(=O)CCC(Cc2ccccc2)C1=S.
What is the InChIKey of 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid?
The InChIKey is UNOAMJSHPZIFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c16-12-7-6-11(8-10-4-2-1-3-5-10)14(19)15(12)9-13(17)18/h1-5,11H,6-9H2,(H,17,18).
What are the key properties of 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid?
2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid has a molecular weight of 277.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-6-oxo-2-sulfanylidenepiperidin-1-yl)acetic acid is sourced from PubChem (CID 91428354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).