2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid

C15H18O6S — CID 19075911

IUPAC2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid
SMILESO=C(O)C(CSc1ccccc1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C15H18O6S/c16-13(17)15(14(18)19,21-12-8-4-5-9-20-12)10-22-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,17)(H,18,19)
InChIKeyGRNQUCBIWDGMSO-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.23
Rot. Bonds7

About 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid

2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid (PubChem CID 19075911) has the molecular formula C15H18O6S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid
PubChem CID19075911
Molecular FormulaC15H18O6S
Molecular Weight326.37 g/mol
Exact Mass326.08
IUPAC Name2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid
SMILESO=C(O)C(CSc1ccccc1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C15H18O6S/c16-13(17)15(14(18)19,21-12-8-4-5-9-20-12)10-22-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,17)(H,18,19)
InChIKeyGRNQUCBIWDGMSO-UHFFFAOYSA-N
XLogP2.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
(2S)-3-phenylsulfanyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 5479018
3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 101166284
methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 101505252
(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione
CID 102331497
2-Methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
CID 11243418
2-[(4-Chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
CID 19075804
[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
CID 46854835
2,4-Dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
CID 69446156
[(2S,3R,4S,5S,6S)-3-acetyloxy-5-hydroxy-2-methoxy-6-(phenylsulfanylmethyl)oxan-4-yl] acetate
CID 11372139
3-Phenylsulfanyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 20832541
methyl (2S,5S,6S)-2-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 24906181

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid?
The IUPAC name of 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid (CID 19075911) is 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid.
What is the SMILES notation for 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid?
The canonical SMILES for 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid is O=C(O)C(CSc1ccccc1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid?
The InChIKey is GRNQUCBIWDGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6S/c16-13(17)15(14(18)19,21-12-8-4-5-9-20-12)10-22-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid?
2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid has a molecular weight of 326.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid is sourced from PubChem (CID 19075911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).