ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate

C22H20O3S2 — CID 102405086

IUPACethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(Sc2ccccc2)c(C)c(Sc2ccccc2)c1O
InChIInChI=1S/C22H20O3S2/c1-3-25-22(24)18-14-19(26-16-10-6-4-7-11-16)15(2)21(20(18)23)27-17-12-8-5-9-13-17/h4-14,23H,3H2,1-2H3
InChIKeyJJUDTVPCYJRMGU-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.18
Rot. Bonds6

About ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate

ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate (PubChem CID 102405086) has the molecular formula C22H20O3S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
PubChem CID102405086
Molecular FormulaC22H20O3S2
Molecular Weight396.53 g/mol
Exact Mass396.09
IUPAC Nameethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(Sc2ccccc2)c(C)c(Sc2ccccc2)c1O
InChIInChI=1S/C22H20O3S2/c1-3-25-22(24)18-14-19(26-16-10-6-4-7-11-16)15(2)21(20(18)23)27-17-12-8-5-9-13-17/h4-14,23H,3H2,1-2H3
InChIKeyJJUDTVPCYJRMGU-UHFFFAOYSA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate
CID 102405084
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 10859170
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
ethyl 1-hydroxy-6-methyl-4-phenylnaphthalene-2-carboxylate
CID 152738087
ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate
CID 676949
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate?
The IUPAC name of ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate (CID 102405086) is ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate is CCOC(=O)c1cc(Sc2ccccc2)c(C)c(Sc2ccccc2)c1O.
What is the InChIKey of ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate?
The InChIKey is JJUDTVPCYJRMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S2/c1-3-25-22(24)18-14-19(26-16-10-6-4-7-11-16)15(2)21(20(18)23)27-17-12-8-5-9-13-17/h4-14,23H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate?
ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate has a molecular weight of 396.53 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate is sourced from PubChem (CID 102405086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).