ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate

C16H16O3S — CID 102405084

IUPACethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C)c(Sc2ccccc2)c1O
InChIInChI=1S/C16H16O3S/c1-3-19-16(18)13-10-9-11(2)15(14(13)17)20-12-7-5-4-6-8-12/h4-10,17H,3H2,1-2H3
InChIKeyGXPHMTRMRJVIBN-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.03
Rot. Bonds4

About ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate

ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate (PubChem CID 102405084) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate
PubChem CID102405084
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Nameethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C)c(Sc2ccccc2)c1O
InChIInChI=1S/C16H16O3S/c1-3-19-16(18)13-10-9-11(2)15(14(13)17)20-12-7-5-4-6-8-12/h4-10,17H,3H2,1-2H3
InChIKeyGXPHMTRMRJVIBN-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
CID 102405086
ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 10859170
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate?
The IUPAC name of ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate (CID 102405084) is ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate?
The canonical SMILES for ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate is CCOC(=O)c1ccc(C)c(Sc2ccccc2)c1O.
What is the InChIKey of ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate?
The InChIKey is GXPHMTRMRJVIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-3-19-16(18)13-10-9-11(2)15(14(13)17)20-12-7-5-4-6-8-12/h4-10,17H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate?
ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate has a molecular weight of 288.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate is sourced from PubChem (CID 102405084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).