1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid

C12H20NO4S+ — CID 57118136

IUPAC1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N+]1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19NO4S/c1-9(8-18-10(2)14)11(15)13(12(16)17)6-4-3-5-7-13/h9H,3-8H2,1-2H3/p+1
InChIKeyTZIIEBNQOJXJHH-UHFFFAOYSA-O
MW274.36 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid

1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 57118136) has the molecular formula C12H20NO4S+ and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid
PubChem CID57118136
Molecular FormulaC12H20NO4S+
Molecular Weight274.36 g/mol
Exact Mass274.11
IUPAC Name1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N+]1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19NO4S/c1-9(8-18-10(2)14)11(15)13(12(16)17)6-4-3-5-7-13/h9H,3-8H2,1-2H3/p+1
InChIKeyTZIIEBNQOJXJHH-UHFFFAOYSA-O
XLogP2.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid (CID 57118136) is 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N+]1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid?
The InChIKey is TZIIEBNQOJXJHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO4S/c1-9(8-18-10(2)14)11(15)13(12(16)17)6-4-3-5-7-13/h9H,3-8H2,1-2H3/p+1.
What are the key properties of 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid?
1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57118136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).