2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid

C15H20O4S — CID 11243418

IUPAC2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCSc2ccccc2)CO1
InChIInChI=1S/C15H20O4S/c1-15(14(16)17)18-10-12(11-19-15)6-5-9-20-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,17)
InChIKeyAYIMGRVWCLPTGQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.02
Rot. Bonds6

About 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid

2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid (PubChem CID 11243418) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
PubChem CID11243418
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCSc2ccccc2)CO1
InChIInChI=1S/C15H20O4S/c1-15(14(16)17)18-10-12(11-19-15)6-5-9-20-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,17)
InChIKeyAYIMGRVWCLPTGQ-UHFFFAOYSA-N
XLogP3.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.02
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 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid (CID 11243418) is 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid is CC1(C(=O)O)OCC(CCCSc2ccccc2)CO1.
What is the InChIKey of 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
The InChIKey is AYIMGRVWCLPTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(14(16)17)18-10-12(11-19-15)6-5-9-20-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,17).
What are the key properties of 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 11243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).