2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid

C17H24O5S — CID 44580208

IUPAC2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
SMILESCS(=O)c1ccc(CCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C17H24O5S/c1-17(16(18)19)21-11-14(12-22-17)6-4-3-5-13-7-9-15(10-8-13)23(2)20/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyPVNSFCXXWSBDKD-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.60
Rot. Bonds7

About 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 44580208) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
PubChem CID44580208
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
SMILESCS(=O)c1ccc(CCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C17H24O5S/c1-17(16(18)19)21-11-14(12-22-17)6-4-3-5-13-7-9-15(10-8-13)23(2)20/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyPVNSFCXXWSBDKD-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.60
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-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid (CID 44580208) is 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid is CS(=O)c1ccc(CCCCC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is PVNSFCXXWSBDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S/c1-17(16(18)19)21-11-14(12-22-17)6-4-3-5-13-7-9-15(10-8-13)23(2)20/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 340.44 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(4-methylsulfinylphenyl)butyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44580208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).