methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate

C10H12O3S — CID 13383875

IUPACmethyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSC)c(O)c1
InChIInChI=1S/C10H12O3S/c1-13-10(12)7-3-4-8(6-14-2)9(11)5-7/h3-5,11H,6H2,1-2H3
InChIKeyIOXKMBIPZVXTGH-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.04
Rot. Bonds3

About methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate

methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate (PubChem CID 13383875) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate
PubChem CID13383875
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Namemethyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSC)c(O)c1
InChIInChI=1S/C10H12O3S/c1-13-10(12)7-3-4-8(6-14-2)9(11)5-7/h3-5,11H,6H2,1-2H3
InChIKeyIOXKMBIPZVXTGH-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate (CID 13383875) is methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSC)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate?
The InChIKey is IOXKMBIPZVXTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-13-10(12)7-3-4-8(6-14-2)9(11)5-7/h3-5,11H,6H2,1-2H3.
What are the key properties of methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate?
methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate has a molecular weight of 212.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 13383875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).