1,1-dioxo-4-propylthiane-4-carboxylic acid

C9H16O4S — CID 118669196

IUPAC1,1-dioxo-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O4S/c1-2-3-9(8(10)11)4-6-14(12,13)7-5-9/h2-7H2,1H3,(H,10,11)
InChIKeyHAWADSDCLPHQCB-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.07
Rot. Bonds3

About 1,1-dioxo-4-propylthiane-4-carboxylic acid

1,1-dioxo-4-propylthiane-4-carboxylic acid (PubChem CID 118669196) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1,1-dioxo-4-propylthiane-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-4-propylthiane-4-carboxylic acid
PubChem CID118669196
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1,1-dioxo-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O4S/c1-2-3-9(8(10)11)4-6-14(12,13)7-5-9/h2-7H2,1H3,(H,10,11)
InChIKeyHAWADSDCLPHQCB-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-4-propylthiane-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1,1-dioxo-4-propylthiane-4-carboxamide
CID 118669204
1-propylcyclooctane-1-carboxylic acid
CID 80611944
4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
CID 146658372
tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
CID 130272215
4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid
CID 105480386
4-propyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63126397
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid
CID 115014004
1-octylcyclononane-1-carboxylic acid
CID 71245674
4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
CID 82237024

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-propylthiane-4-carboxylic acid?
The IUPAC name of 1,1-dioxo-4-propylthiane-4-carboxylic acid (CID 118669196) is 1,1-dioxo-4-propylthiane-4-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-4-propylthiane-4-carboxylic acid?
The canonical SMILES for 1,1-dioxo-4-propylthiane-4-carboxylic acid is CCCC1(C(=O)O)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-propylthiane-4-carboxylic acid?
The InChIKey is HAWADSDCLPHQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-3-9(8(10)11)4-6-14(12,13)7-5-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 1,1-dioxo-4-propylthiane-4-carboxylic acid?
1,1-dioxo-4-propylthiane-4-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-propylthiane-4-carboxylic acid is sourced from PubChem (CID 118669196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).