[(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate

C16H22O6S — CID 90370009

IUPAC[(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](OC(=O)Oc1ccc(S(C)=O)cc1)C(C)C
InChIInChI=1S/C16H22O6S/c1-10(2)14(17)21-15(11(3)4)22-16(18)20-12-6-8-13(9-7-12)23(5)19/h6-11,15H,1-5H3/t15-,23?/m0/s1
InChIKeyNQTUJFGAICFDIK-NGMICRHFSA-N
MW342.41 g/mol
LogP3.12
Rot. Bonds6

About [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate

[(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate (PubChem CID 90370009) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate
PubChem CID90370009
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Name[(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](OC(=O)Oc1ccc(S(C)=O)cc1)C(C)C
InChIInChI=1S/C16H22O6S/c1-10(2)14(17)21-15(11(3)4)22-16(18)20-12-6-8-13(9-7-12)23(5)19/h6-11,15H,1-5H3/t15-,23?/m0/s1
InChIKeyNQTUJFGAICFDIK-NGMICRHFSA-N
XLogP3.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate?
The IUPAC name of [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate (CID 90370009) is [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate.
What is the SMILES notation for [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate?
The canonical SMILES for [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](OC(=O)Oc1ccc(S(C)=O)cc1)C(C)C.
What is the InChIKey of [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate?
The InChIKey is NQTUJFGAICFDIK-NGMICRHFSA-N. The full InChI is InChI=1S/C16H22O6S/c1-10(2)14(17)21-15(11(3)4)22-16(18)20-12-6-8-13(9-7-12)23(5)19/h6-11,15H,1-5H3/t15-,23?/m0/s1.
What are the key properties of [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate?
[(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate has a molecular weight of 342.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-1-(4-methylsulfinylphenoxy)carbonyloxypropyl] 2-methylpropanoate is sourced from PubChem (CID 90370009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).