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

C15H14O3S — CID 134930296

IUPACmethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
SMILESCOC(=O)c1cc(C)c(Sc2ccccc2)c(O)c1
InChIInChI=1S/C15H14O3S/c1-10-8-11(15(17)18-2)9-13(16)14(10)19-12-6-4-3-5-7-12/h3-9,16H,1-2H3
InChIKeyPCMPOHUAIPVHQO-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.64
Rot. Bonds3

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

methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate (PubChem CID 134930296) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
PubChem CID134930296
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Namemethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
SMILESCOC(=O)c1cc(C)c(Sc2ccccc2)c(O)c1
InChIInChI=1S/C15H14O3S/c1-10-8-11(15(17)18-2)9-13(16)14(10)19-12-6-4-3-5-7-12/h3-9,16H,1-2H3
InChIKeyPCMPOHUAIPVHQO-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 10859170
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate
CID 54158734
3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid
CID 101161005
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
methyl 3-bromo-5-hydroxy-4-phenylbenzoate
CID 134986293
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
The IUPAC name of methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate (CID 134930296) is methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate.
What is the SMILES notation for methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
The canonical SMILES for methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate is COC(=O)c1cc(C)c(Sc2ccccc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
The InChIKey is PCMPOHUAIPVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-10-8-11(15(17)18-2)9-13(16)14(10)19-12-6-4-3-5-7-12/h3-9,16H,1-2H3.
What are the key properties of methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate?
methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate has a molecular weight of 274.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate is sourced from PubChem (CID 134930296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).