2-[methoxy(methylsulfanyl)methyl]benzoic acid

C10H12O3S — CID 66599925

IUPAC2-[methoxy(methylsulfanyl)methyl]benzoic acid
SMILESCOC(SC)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O3S/c1-13-10(14-2)8-6-4-3-5-7(8)9(11)12/h3-6,10H,1-2H3,(H,11,12)
InChIKeyFPTBROPBSWBMRJ-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.39
Rot. Bonds4

About 2-[methoxy(methylsulfanyl)methyl]benzoic acid

2-[methoxy(methylsulfanyl)methyl]benzoic acid (PubChem CID 66599925) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[methoxy(methylsulfanyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[methoxy(methylsulfanyl)methyl]benzoic acid
PubChem CID66599925
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-[methoxy(methylsulfanyl)methyl]benzoic acid
SMILESCOC(SC)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O3S/c1-13-10(14-2)8-6-4-3-5-7(8)9(11)12/h3-6,10H,1-2H3,(H,11,12)
InChIKeyFPTBROPBSWBMRJ-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(methylsulfanyl)methyl]benzoic acid?
The IUPAC name of 2-[methoxy(methylsulfanyl)methyl]benzoic acid (CID 66599925) is 2-[methoxy(methylsulfanyl)methyl]benzoic acid.
What is the SMILES notation for 2-[methoxy(methylsulfanyl)methyl]benzoic acid?
The canonical SMILES for 2-[methoxy(methylsulfanyl)methyl]benzoic acid is COC(SC)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methoxy(methylsulfanyl)methyl]benzoic acid?
The InChIKey is FPTBROPBSWBMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-13-10(14-2)8-6-4-3-5-7(8)9(11)12/h3-6,10H,1-2H3,(H,11,12).
What are the key properties of 2-[methoxy(methylsulfanyl)methyl]benzoic acid?
2-[methoxy(methylsulfanyl)methyl]benzoic acid has a molecular weight of 212.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(methylsulfanyl)methyl]benzoic acid is sourced from PubChem (CID 66599925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).