ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate

C12H16O3S — CID 91881292

IUPACethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SC)ccc1COC
InChIInChI=1S/C12H16O3S/c1-4-15-12(13)11-7-10(16-3)6-5-9(11)8-14-2/h5-7H,4,8H2,1-3H3
InChIKeyNFRVFKZKQRZWSG-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate

ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate (PubChem CID 91881292) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate
PubChem CID91881292
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SC)ccc1COC
InChIInChI=1S/C12H16O3S/c1-4-15-12(13)11-7-10(16-3)6-5-9(11)8-14-2/h5-7H,4,8H2,1-3H3
InChIKeyNFRVFKZKQRZWSG-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
CID 107367701
ethyl 2-(2-methoxy-4-methylsulfanylphenyl)acetate
CID 91881373
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
N-(2-methoxyethoxy)-2-methyl-5-methylsulfanylbenzamide
CID 79676305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate?
The IUPAC name of ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate (CID 91881292) is ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate?
The canonical SMILES for ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate is CCOC(=O)c1cc(SC)ccc1COC.
What is the InChIKey of ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate?
The InChIKey is NFRVFKZKQRZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-15-12(13)11-7-10(16-3)6-5-9(11)8-14-2/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate?
ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate has a molecular weight of 240.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate is sourced from PubChem (CID 91881292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).