methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate

C16H22O4S — CID 11151053

IUPACmethyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCSc2ccccc2)CO1
InChIInChI=1S/C16H22O4S/c1-16(15(17)18-2)19-11-13(12-20-16)7-6-10-21-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyJLLFXHRAEHWWSY-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.11
Rot. Bonds6

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

methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate (PubChem CID 11151053) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate
PubChem CID11151053
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Namemethyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCSc2ccccc2)CO1
InChIInChI=1S/C16H22O4S/c1-16(15(17)18-2)19-11-13(12-20-16)7-6-10-21-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyJLLFXHRAEHWWSY-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate (CID 11151053) is methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCSc2ccccc2)CO1.
What is the InChIKey of methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate?
The InChIKey is JLLFXHRAEHWWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-16(15(17)18-2)19-11-13(12-20-16)7-6-10-21-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3.
What are the key properties of methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate has a molecular weight of 310.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(3-phenylsulfanylpropyl)-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 11151053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).