2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid

C16H22O4S — CID 69446156

IUPAC2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
SMILESCC1OC(C)(C(=O)O)OCC1CCCSc1ccccc1
InChIInChI=1S/C16H22O4S/c1-12-13(11-19-16(2,20-12)15(17)18)7-6-10-21-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,17,18)
InChIKeyDWBSGKLTKRZZMQ-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.41
Rot. Bonds6

About 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid

2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid (PubChem CID 69446156) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
PubChem CID69446156
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid
SMILESCC1OC(C)(C(=O)O)OCC1CCCSc1ccccc1
InChIInChI=1S/C16H22O4S/c1-12-13(11-19-16(2,20-12)15(17)18)7-6-10-21-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,17,18)
InChIKeyDWBSGKLTKRZZMQ-UHFFFAOYSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.41
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 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid (CID 69446156) is 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid is CC1OC(C)(C(=O)O)OCC1CCCSc1ccccc1.
What is the InChIKey of 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
The InChIKey is DWBSGKLTKRZZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12-13(11-19-16(2,20-12)15(17)18)7-6-10-21-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid?
2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid has a molecular weight of 310.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 69446156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).