ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate

C16H16O3S — CID 10859170

IUPACethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
SMILESCCOC(=O)c1cc(C)c(Sc2ccccc2)c(O)c1
InChIInChI=1S/C16H16O3S/c1-3-19-16(18)12-9-11(2)15(14(17)10-12)20-13-7-5-4-6-8-13/h4-10,17H,3H2,1-2H3
InChIKeyRFGIQAQFNCOVBV-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.03
Rot. Bonds4

About ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate

ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate (PubChem CID 10859170) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
PubChem CID10859170
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Nameethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
SMILESCCOC(=O)c1cc(C)c(Sc2ccccc2)c(O)c1
InChIInChI=1S/C16H16O3S/c1-3-19-16(18)12-9-11(2)15(14(17)10-12)20-13-7-5-4-6-8-13/h4-10,17H,3H2,1-2H3
InChIKeyRFGIQAQFNCOVBV-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

methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 134930296
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate
CID 102405084
ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
CID 102405086
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
CID 158970570
CID 158970570
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 1-hydroxyphenanthrene-3-carboxylate
CID 101488924
ethyl 3-[(1,4-difluoro-5,8-dihydroxy-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)amino]benzoate
CID 18970707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
The IUPAC name of ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate (CID 10859170) is ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
The canonical SMILES for ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate is CCOC(=O)c1cc(C)c(Sc2ccccc2)c(O)c1.
What is the InChIKey of ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
The InChIKey is RFGIQAQFNCOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-3-19-16(18)12-9-11(2)15(14(17)10-12)20-13-7-5-4-6-8-13/h4-10,17H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
ethyl 3-hydroxy-5-methyl-4-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 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate is sourced from PubChem (CID 10859170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).