methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate

C14H20O3S — CID 59083874

IUPACmethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1c(C)cc(C(C)(C)C)cc1S
InChIInChI=1S/C14H20O3S/c1-9-6-10(14(2,3)4)7-11(18)13(9)17-8-12(15)16-5/h6-7,18H,8H2,1-5H3
InChIKeyTZUHXOPZOLRBQW-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate

methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate (PubChem CID 59083874) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
PubChem CID59083874
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Namemethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1c(C)cc(C(C)(C)C)cc1S
InChIInChI=1S/C14H20O3S/c1-9-6-10(14(2,3)4)7-11(18)13(9)17-8-12(15)16-5/h6-7,18H,8H2,1-5H3
InChIKeyTZUHXOPZOLRBQW-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112
ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate
CID 70797005
(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
CID 59083873
methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetate
CID 101350102
methyl 2-[(5-methyl-7-sulfanyl-2,3-dihydro-1-benzofuran-4-yl)oxy]acetate
CID 22603272
methyl 2-[4-[2-[4-(2-hydroxy-2-methoxyethoxy)-3-(methoxymethyl)-5-methylphenyl]propan-2-yl]-2-(methoxymethyl)-6-methylphenoxy]acetate
CID 134286070
methyl 2-[2-[(tert-butylamino)methyl]-6-methylphenoxy]acetate
CID 112610174
methyl 2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]acetate
CID 60880238
methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetate
CID 25135589
methyl 2-[(26-butoxy-5,11,17,23-tetratert-butyl-28-methoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)oxy]acetate
CID 132563839
ethyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(2-ethoxy-2-oxoethoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
CID 15330424
methyl 2-(2,6-difluoro-3-methylphenoxy)acetate
CID 146259650

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
The IUPAC name of methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate (CID 59083874) is methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate.
What is the SMILES notation for methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
The canonical SMILES for methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate is COC(=O)COc1c(C)cc(C(C)(C)C)cc1S.
What is the InChIKey of methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
The InChIKey is TZUHXOPZOLRBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-9-6-10(14(2,3)4)7-11(18)13(9)17-8-12(15)16-5/h6-7,18H,8H2,1-5H3.
What are the key properties of methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate has a molecular weight of 268.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate is sourced from PubChem (CID 59083874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).