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

C11H14O3S — CID 102436913

IUPACmethyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
SMILESCOC(=O)c1c(O)cc(C)c(C)c1SC
InChIInChI=1S/C11H14O3S/c1-6-5-8(12)9(11(13)14-3)10(15-4)7(6)2/h5,12H,1-4H3
InChIKeyNPIOCXPGOKAKOA-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.52
Rot. Bonds2

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

methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate (PubChem CID 102436913) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
PubChem CID102436913
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
SMILESCOC(=O)c1c(O)cc(C)c(C)c1SC
InChIInChI=1S/C11H14O3S/c1-6-5-8(12)9(11(13)14-3)10(15-4)7(6)2/h5,12H,1-4H3
InChIKeyNPIOCXPGOKAKOA-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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Related Compounds

(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3-fluoro-6-hydroxy-4-methyl-2-propan-2-yloxybenzoate
CID 169245923
methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
CID 66887484
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
methyl 3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786851
methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate
CID 102283436
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate
CID 100921037
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate?
The IUPAC name of methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate (CID 102436913) is methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate.
What is the SMILES notation for methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate?
The canonical SMILES for methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate is COC(=O)c1c(O)cc(C)c(C)c1SC.
What is the InChIKey of methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate?
The InChIKey is NPIOCXPGOKAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-6-5-8(12)9(11(13)14-3)10(15-4)7(6)2/h5,12H,1-4H3.
What are the key properties of methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate?
methyl 6-hydroxy-3,4-dimethyl-2-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 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate is sourced from PubChem (CID 102436913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).