(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid

C8H12O4S — CID 130971569

IUPAC(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@H]([C@@H]2CS2)[C@H](C(=O)O)O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-5(4-3-13-4)6(12-8)7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5+,6+/m0/s1
InChIKeyURSHWMJBNQETOH-KVQBGUIXSA-N
MW204.25 g/mol
LogP0.71
Rot. Bonds2

About (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid

(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid (PubChem CID 130971569) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid
PubChem CID130971569
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@H]([C@@H]2CS2)[C@H](C(=O)O)O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-5(4-3-13-4)6(12-8)7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5+,6+/m0/s1
InChIKeyURSHWMJBNQETOH-KVQBGUIXSA-N
XLogP0.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid with MolForge

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Related Compounds

Methyl (4s,5r)-2,2-dimethyl-5-((r)-thiiran-2-yl)-1,3-dioxolane-4-carboxylate
CID 129859762
2-(2-Methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 138517746
3-Hydroxy-5-methylsulfanyloxolane-2-carboxylic acid
CID 138517796
3-Hydroxy-5-methylsulfanyloxolane-2-carboxylate
CID 142552168
4-Deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate
CID 154603707
methyl (4R,5S)-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10353331
methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10398479
methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10868168
4-Deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid
CID 154603708

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid (CID 130971569) is (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@H]([C@@H]2CS2)[C@H](C(=O)O)O1.
What is the InChIKey of (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid?
The InChIKey is URSHWMJBNQETOH-KVQBGUIXSA-N. The full InChI is InChI=1S/C8H12O4S/c1-8(2)11-5(4-3-13-4)6(12-8)7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5+,6+/m0/s1.
What are the key properties of (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid?
(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 130971569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).