tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol

C34H38O6S2 — CID 157294569

IUPACtert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
SMILESCc1cc(Sc2ccc(O)c(C)c2)ccc1O.Cc1cc(Sc2ccc(OCC(=O)OC(C)(C)C)c(C)c2)ccc1O
InChIInChI=1S/C20H24O4S.C14H14O2S/c1-13-10-15(6-8-17(13)21)25-16-7-9-18(14(2)11-16)23-12-19(22)24-20(3,4)5;1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h6-11,21H,12H2,1-5H3;3-8,15-16H,1-2H3
InChIKeyBBEUBYIWYCPKON-UHFFFAOYSA-N
MW606.81 g/mol
LogP8.75
Rot. Bonds7

About tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol

tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol (PubChem CID 157294569) has the molecular formula C34H38O6S2 and a molecular weight of 606.81 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
PubChem CID157294569
Molecular FormulaC34H38O6S2
Molecular Weight606.81 g/mol
Exact Mass606.21
IUPAC Nametert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
SMILESCc1cc(Sc2ccc(O)c(C)c2)ccc1O.Cc1cc(Sc2ccc(OCC(=O)OC(C)(C)C)c(C)c2)ccc1O
InChIInChI=1S/C20H24O4S.C14H14O2S/c1-13-10-15(6-8-17(13)21)25-16-7-9-18(14(2)11-16)23-12-19(22)24-20(3,4)5;1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h6-11,21H,12H2,1-5H3;3-8,15-16H,1-2H3
InChIKeyBBEUBYIWYCPKON-UHFFFAOYSA-N
XLogP8.75
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol with MolForge

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Related Compounds

tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
4-(4-methoxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 54033630
ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155549053
dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate
CID 160506595
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
CID 89085606
CID 89085606
4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol;4-(4-hydroxyphenyl)sulfanylphenol
CID 161479517
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
4-(2,2-dimethylpropylsulfanyl)-2-methylphenol
CID 170743986
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol?
The IUPAC name of tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol (CID 157294569) is tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol.
What is the SMILES notation for tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol?
The canonical SMILES for tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol is Cc1cc(Sc2ccc(O)c(C)c2)ccc1O.Cc1cc(Sc2ccc(OCC(=O)OC(C)(C)C)c(C)c2)ccc1O.
What is the InChIKey of tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol?
The InChIKey is BBEUBYIWYCPKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S.C14H14O2S/c1-13-10-15(6-8-17(13)21)25-16-7-9-18(14(2)11-16)23-12-19(22)24-20(3,4)5;1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h6-11,21H,12H2,1-5H3;3-8,15-16H,1-2H3.
What are the key properties of tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol?
tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol has a molecular weight of 606.81 g/mol, XLogP of 8.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol is sourced from PubChem (CID 157294569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).