4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid

C10H15NO5S — CID 87814820

IUPAC4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid
SMILESCC(=O)SCC1(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C10H15NO5S/c1-7(12)17-6-10(8(13)14)2-4-11(5-3-10)9(15)16/h2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyXRVJXMPIQSBDES-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.11
Rot. Bonds3

About 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid

4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid (PubChem CID 87814820) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid
PubChem CID87814820
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid
SMILESCC(=O)SCC1(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C10H15NO5S/c1-7(12)17-6-10(8(13)14)2-4-11(5-3-10)9(15)16/h2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyXRVJXMPIQSBDES-UHFFFAOYSA-N
XLogP1.11
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid (CID 87814820) is 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid is CC(=O)SCC1(C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is XRVJXMPIQSBDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-7(12)17-6-10(8(13)14)2-4-11(5-3-10)9(15)16/h2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid?
4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 87814820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).