1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid

C14H25NO4S — CID 65069075

IUPAC1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO4S/c1-2-6-14(13(16)17)7-4-8-15(11-14)12-5-3-9-20(18,19)10-12/h12H,2-11H2,1H3,(H,16,17)
InChIKeyGJRNFJATHATOME-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.53
Rot. Bonds4

About 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid

1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 65069075) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid
PubChem CID65069075
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO4S/c1-2-6-14(13(16)17)7-4-8-15(11-14)12-5-3-9-20(18,19)10-12/h12H,2-11H2,1H3,(H,16,17)
InChIKeyGJRNFJATHATOME-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid (CID 65069075) is 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is GJRNFJATHATOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-2-6-14(13(16)17)7-4-8-15(11-14)12-5-3-9-20(18,19)10-12/h12H,2-11H2,1H3,(H,16,17).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid?
1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 303.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65069075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).