4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid

C10H14O4S — CID 102567562

IUPAC4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid
SMILESO=C(O)C1CC2C(C1)C1CS(=O)(=O)CC21
InChIInChI=1S/C10H14O4S/c11-10(12)5-1-6-7(2-5)9-4-15(13,14)3-8(6)9/h5-9H,1-4H2,(H,11,12)
InChIKeyWXZLNOKHNVDEDY-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.39
Rot. Bonds1

About 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid

4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid (PubChem CID 102567562) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid.

Molecular Properties

Compound Name4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid
PubChem CID102567562
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid
SMILESO=C(O)C1CC2C(C1)C1CS(=O)(=O)CC21
InChIInChI=1S/C10H14O4S/c11-10(12)5-1-6-7(2-5)9-4-15(13,14)3-8(6)9/h5-9H,1-4H2,(H,11,12)
InChIKeyWXZLNOKHNVDEDY-UHFFFAOYSA-N
XLogP0.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 98112257
4-fluoro-1,1-dioxothiolane-3-carboxylic acid
CID 83854510
7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
CID 102567556
trans-(3R,4R)-3,4-dibromocyclopentane-1-carboxylic acid
CID 737099
3-methylcyclobutane-1-carboxylic acid
CID 3044406
(1R,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 98112266
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
CID 155164101
(1R,5S)-6-methoxybicyclo[3.2.0]heptane-3-carboxylic acid
CID 171921101
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,5-dicarboxylic acid
CID 75089596
azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate
CID 139145721
[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol
CID 99978456

Frequently Asked Questions

What is the IUPAC name of 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid?
The IUPAC name of 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid (CID 102567562) is 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid.
What is the SMILES notation for 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid?
The canonical SMILES for 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid is O=C(O)C1CC2C(C1)C1CS(=O)(=O)CC21.
What is the InChIKey of 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid?
The InChIKey is WXZLNOKHNVDEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c11-10(12)5-1-6-7(2-5)9-4-15(13,14)3-8(6)9/h5-9H,1-4H2,(H,11,12).
What are the key properties of 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid?
4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid has a molecular weight of 230.28 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid is sourced from PubChem (CID 102567562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).