3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid

C9H16O5S — CID 78991839

IUPAC3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-14-5-2-3-9(8(10)11)4-6-15(12,13)7-9/h2-7H2,1H3,(H,10,11)
InChIKeySGWCBMWEFKKQOE-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.30
Rot. Bonds5

About 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid

3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 78991839) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID78991839
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-14-5-2-3-9(8(10)11)4-6-15(12,13)7-9/h2-7H2,1H3,(H,10,11)
InChIKeySGWCBMWEFKKQOE-UHFFFAOYSA-N
XLogP0.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid (CID 78991839) is 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid is COCCCC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is SGWCBMWEFKKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-14-5-2-3-9(8(10)11)4-6-15(12,13)7-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 78991839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).