3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid

C11H14O3S — CID 15132836

IUPAC3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid
SMILESCOCc1c(SC)ccc(C(=O)O)c1C
InChIInChI=1S/C11H14O3S/c1-7-8(11(12)13)4-5-10(15-3)9(7)6-14-2/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyOCKPOZSKPXKYFC-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.56
Rot. Bonds4

About 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid

3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid (PubChem CID 15132836) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid
PubChem CID15132836
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid
SMILESCOCc1c(SC)ccc(C(=O)O)c1C
InChIInChI=1S/C11H14O3S/c1-7-8(11(12)13)4-5-10(15-3)9(7)6-14-2/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyOCKPOZSKPXKYFC-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid?
The IUPAC name of 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid (CID 15132836) is 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid?
The canonical SMILES for 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid is COCc1c(SC)ccc(C(=O)O)c1C.
What is the InChIKey of 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid?
The InChIKey is OCKPOZSKPXKYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7-8(11(12)13)4-5-10(15-3)9(7)6-14-2/h4-5H,6H2,1-3H3,(H,12,13).
What are the key properties of 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid?
3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 15132836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).