methyl 3-methylsulfinyl-2-phenylpropanoate

C11H14O3S — CID 64559431

IUPACmethyl 3-methylsulfinyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(C)=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-14-11(12)10(8-15(2)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyWRRMZQWGOBHKNS-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.32
Rot. Bonds4

About methyl 3-methylsulfinyl-2-phenylpropanoate

methyl 3-methylsulfinyl-2-phenylpropanoate (PubChem CID 64559431) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-methylsulfinyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-methylsulfinyl-2-phenylpropanoate
PubChem CID64559431
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 3-methylsulfinyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(C)=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-14-11(12)10(8-15(2)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyWRRMZQWGOBHKNS-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-benzylsulfinyl-2-phenylpropanoate
CID 64558852
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
methyl 2-phenylheptanoate
CID 143443478
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
CID 64567726
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfinyl-2-phenylpropanoate?
The IUPAC name of methyl 3-methylsulfinyl-2-phenylpropanoate (CID 64559431) is methyl 3-methylsulfinyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-methylsulfinyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-methylsulfinyl-2-phenylpropanoate is COC(=O)C(CS(C)=O)c1ccccc1.
What is the InChIKey of methyl 3-methylsulfinyl-2-phenylpropanoate?
The InChIKey is WRRMZQWGOBHKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-11(12)10(8-15(2)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of methyl 3-methylsulfinyl-2-phenylpropanoate?
methyl 3-methylsulfinyl-2-phenylpropanoate has a molecular weight of 226.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfinyl-2-phenylpropanoate is sourced from PubChem (CID 64559431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).