3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid

C10H18O5S — CID 104650576

IUPAC3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCCCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-15-6-3-2-4-10(9(11)12)5-7-16(13,14)8-10/h2-8H2,1H3,(H,11,12)
InChIKeyVTGXWMSKOHNWDW-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.69
Rot. Bonds6

About 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid

3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 104650576) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID104650576
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCCCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-15-6-3-2-4-10(9(11)12)5-7-16(13,14)8-10/h2-8H2,1H3,(H,11,12)
InChIKeyVTGXWMSKOHNWDW-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.69
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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Related Compounds

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CID 115337871
3-(4-methoxybutyl)piperidine-3-carboxylic acid
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3-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63141172
1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate
CID 162075070
1-[3-(2-methoxyethoxy)propyl]cyclopentane-1-carboxylic acid
CID 103410978
1-(3-methoxypropyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 125453432
1-[3-(2-methoxyethoxy)propyl]cyclopropane-1-carboxylic acid
CID 103410994
1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 66023970
1-[2-(3-methoxypropoxy)ethyl]cyclopentane-1-carboxylic acid
CID 103181465
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 104650574

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid (CID 104650576) is 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid is COCCCCC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is VTGXWMSKOHNWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-15-6-3-2-4-10(9(11)12)5-7-16(13,14)8-10/h2-8H2,1H3,(H,11,12).
What are the key properties of 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 104650576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).