methyl 2-hydroxy-5-methylsulfanylbenzoate

C9H10O3S — CID 13329484

IUPACmethyl 2-hydroxy-5-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(SC)ccc1O
InChIInChI=1S/C9H10O3S/c1-12-9(11)7-5-6(13-2)3-4-8(7)10/h3-5,10H,1-2H3
InChIKeyIBKJRMIYOXLDIF-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-hydroxy-5-methylsulfanylbenzoate

methyl 2-hydroxy-5-methylsulfanylbenzoate (PubChem CID 13329484) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-methylsulfanylbenzoate
PubChem CID13329484
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Namemethyl 2-hydroxy-5-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(SC)ccc1O
InChIInChI=1S/C9H10O3S/c1-12-9(11)7-5-6(13-2)3-4-8(7)10/h3-5,10H,1-2H3
InChIKeyIBKJRMIYOXLDIF-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-methylsulfanylbenzoate?
The IUPAC name of methyl 2-hydroxy-5-methylsulfanylbenzoate (CID 13329484) is methyl 2-hydroxy-5-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-hydroxy-5-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-hydroxy-5-methylsulfanylbenzoate is COC(=O)c1cc(SC)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-methylsulfanylbenzoate?
The InChIKey is IBKJRMIYOXLDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-12-9(11)7-5-6(13-2)3-4-8(7)10/h3-5,10H,1-2H3.
What are the key properties of methyl 2-hydroxy-5-methylsulfanylbenzoate?
methyl 2-hydroxy-5-methylsulfanylbenzoate has a molecular weight of 198.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-methylsulfanylbenzoate is sourced from PubChem (CID 13329484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).