ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate

C18H20O3S — CID 129084123

IUPACethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1c(CSc2ccccc2)ccc(C)c1OC
InChIInChI=1S/C18H20O3S/c1-4-21-18(19)16-14(11-10-13(2)17(16)20-3)12-22-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyAMQIOAVQOIDSAN-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.47
Rot. Bonds6

About ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate

ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate (PubChem CID 129084123) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
PubChem CID129084123
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nameethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1c(CSc2ccccc2)ccc(C)c1OC
InChIInChI=1S/C18H20O3S/c1-4-21-18(19)16-14(11-10-13(2)17(16)20-3)12-22-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyAMQIOAVQOIDSAN-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107689
3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid
CID 129083854
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
CID 23734294
(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid
CID 174667042
ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 174818968
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl 5-methyl-3-(2-methylnaphthalen-1-yl)-1,2-oxazole-4-carboxylate
CID 102309200
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
ethyl 2,6-dimethylbenzoate
CID 520807
methyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;2-trimethylsilylethyl 6-methyl-3-pentyl-2-(phenylsulfanylmethyl)benzoate;bis(tritiomethane)
CID 159883203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate?
The IUPAC name of ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate (CID 129084123) is ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate.
What is the SMILES notation for ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate?
The canonical SMILES for ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate is CCOC(=O)c1c(CSc2ccccc2)ccc(C)c1OC.
What is the InChIKey of ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate?
The InChIKey is AMQIOAVQOIDSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-4-21-18(19)16-14(11-10-13(2)17(16)20-3)12-22-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate?
ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate has a molecular weight of 316.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate is sourced from PubChem (CID 129084123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).