methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate

C11H14O3S — CID 144641102

IUPACmethyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(CS(C)=O)c1
InChIInChI=1S/C11H14O3S/c1-14-11(12)7-9-4-3-5-10(6-9)8-15(2)13/h3-6H,7-8H2,1-2H3
InChIKeyFANZDGBCTYMPGH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.28
Rot. Bonds4

About methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate

methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate (PubChem CID 144641102) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
PubChem CID144641102
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(CS(C)=O)c1
InChIInChI=1S/C11H14O3S/c1-14-11(12)7-9-4-3-5-10(6-9)8-15(2)13/h3-6H,7-8H2,1-2H3
InChIKeyFANZDGBCTYMPGH-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate (CID 144641102) is methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate is COC(=O)Cc1cccc(CS(C)=O)c1.
What is the InChIKey of methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate?
The InChIKey is FANZDGBCTYMPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-11(12)7-9-4-3-5-10(6-9)8-15(2)13/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate?
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate has a molecular weight of 226.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate is sourced from PubChem (CID 144641102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).