methyl 2-ethyl-5-methylsulfanylbenzoate

C11H14O2S — CID 91880894

IUPACmethyl 2-ethyl-5-methylsulfanylbenzoate
SMILESCCc1ccc(SC)cc1C(=O)OC
InChIInChI=1S/C11H14O2S/c1-4-8-5-6-9(14-3)7-10(8)11(12)13-2/h5-7H,4H2,1-3H3
InChIKeyGETDXZMNBYXQTG-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.76
Rot. Bonds3

About methyl 2-ethyl-5-methylsulfanylbenzoate

methyl 2-ethyl-5-methylsulfanylbenzoate (PubChem CID 91880894) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 2-ethyl-5-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-methylsulfanylbenzoate
PubChem CID91880894
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 2-ethyl-5-methylsulfanylbenzoate
SMILESCCc1ccc(SC)cc1C(=O)OC
InChIInChI=1S/C11H14O2S/c1-4-8-5-6-9(14-3)7-10(8)11(12)13-2/h5-7H,4H2,1-3H3
InChIKeyGETDXZMNBYXQTG-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
ethyl 2-(methoxymethyl)-5-methylsulfanylbenzoate
CID 91881292
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
(4-ethyl-3-methoxycarbonylphenyl)-oxoazanium
CID 170760992
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
N-(2-ethyl-5-methylsulfanylphenyl)acetamide
CID 91881108
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 4-methylsulfanyl-2-(1,2,2-trifluoroethoxymethyl)benzoate
CID 67815265
methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
CID 91881338
(2,5-diethylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215685

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-methylsulfanylbenzoate?
The IUPAC name of methyl 2-ethyl-5-methylsulfanylbenzoate (CID 91880894) is methyl 2-ethyl-5-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-ethyl-5-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-ethyl-5-methylsulfanylbenzoate is CCc1ccc(SC)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-methylsulfanylbenzoate?
The InChIKey is GETDXZMNBYXQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-4-8-5-6-9(14-3)7-10(8)11(12)13-2/h5-7H,4H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-methylsulfanylbenzoate?
methyl 2-ethyl-5-methylsulfanylbenzoate has a molecular weight of 210.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-methylsulfanylbenzoate is sourced from PubChem (CID 91880894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).