4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid

C12H19NO4S2 — CID 18446418

IUPAC4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CCC2SCCS2)CCN1C(=O)O
InChIInChI=1S/C12H19NO4S2/c14-11(15)9-7-8(3-4-13(9)12(16)17)1-2-10-18-5-6-19-10/h8-10H,1-7H2,(H,14,15)(H,16,17)
InChIKeySWONVTGNLXEUCV-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.42
Rot. Bonds4

About 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid

4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid (PubChem CID 18446418) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
PubChem CID18446418
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CCC2SCCS2)CCN1C(=O)O
InChIInChI=1S/C12H19NO4S2/c14-11(15)9-7-8(3-4-13(9)12(16)17)1-2-10-18-5-6-19-10/h8-10H,1-7H2,(H,14,15)(H,16,17)
InChIKeySWONVTGNLXEUCV-UHFFFAOYSA-N
XLogP2.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
The IUPAC name of 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid (CID 18446418) is 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid is O=C(O)C1CC(CCC2SCCS2)CCN1C(=O)O.
What is the InChIKey of 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
The InChIKey is SWONVTGNLXEUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c14-11(15)9-7-8(3-4-13(9)12(16)17)1-2-10-18-5-6-19-10/h8-10H,1-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dithiolan-2-yl)ethyl]piperidine-1,2-dicarboxylic acid is sourced from PubChem (CID 18446418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).