methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate

C11H14O3S — CID 102587164

IUPACmethyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(C)c(C)c1O
InChIInChI=1S/C11H14O3S/c1-6-5-8(15-4)9(11(13)14-3)10(12)7(6)2/h5,12H,1-4H3
InChIKeyXTFBOFZCRGHGEH-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.52
Rot. Bonds2

About methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate

methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate (PubChem CID 102587164) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate
PubChem CID102587164
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(C)c(C)c1O
InChIInChI=1S/C11H14O3S/c1-6-5-8(15-4)9(11(13)14-3)10(12)7(6)2/h5,12H,1-4H3
InChIKeyXTFBOFZCRGHGEH-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate?
The IUPAC name of methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate (CID 102587164) is methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate is COC(=O)c1c(SC)cc(C)c(C)c1O.
What is the InChIKey of methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate?
The InChIKey is XTFBOFZCRGHGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-6-5-8(15-4)9(11(13)14-3)10(12)7(6)2/h5,12H,1-4H3.
What are the key properties of methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate?
methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate has a molecular weight of 226.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3,4-dimethyl-6-methylsulfanylbenzoate is sourced from PubChem (CID 102587164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).