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

C15H22O3S — CID 58106112

IUPACethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(C(C)(C)C)cc1S
InChIInChI=1S/C15H22O3S/c1-6-17-13(16)9-18-14-10(2)7-11(8-12(14)19)15(3,4)5/h7-8,19H,6,9H2,1-5H3
InChIKeyQYZDPORRYWBFPA-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.52
Rot. Bonds4

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

ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate (PubChem CID 58106112) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
PubChem CID58106112
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Nameethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(C(C)(C)C)cc1S
InChIInChI=1S/C15H22O3S/c1-6-17-13(16)9-18-14-10(2)7-11(8-12(14)19)15(3,4)5/h7-8,19H,6,9H2,1-5H3
InChIKeyQYZDPORRYWBFPA-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.52
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-[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
methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 59083874
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
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-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 10887342
ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]acetate
CID 11228463
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
disodium;bis(dichloropalladium);bis(ethyl 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)-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);dichloride
CID 56971189
(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
CID 59083873
ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
CID 102180762
ethyl 2-[[3,9,15,21-tetratert-butyl-44-(2-ethoxy-2-oxoethoxy)-25,28,31,34,37,40-hexaoxahexacyclo[21.18.1.17,11.113,17.05,41.019,24]tetratetraconta-1(41),2,4,7(44),8,10,13,15,17(43),19,21,23-dodecaen-43-yl]oxy]acetate
CID 11366678
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
The IUPAC name of ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate (CID 58106112) is ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
The canonical SMILES for ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate is CCOC(=O)COc1c(C)cc(C(C)(C)C)cc1S.
What is the InChIKey of ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
The InChIKey is QYZDPORRYWBFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-6-17-13(16)9-18-14-10(2)7-11(8-12(14)19)15(3,4)5/h7-8,19H,6,9H2,1-5H3.
What are the key properties of ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate?
ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate has a molecular weight of 282.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate is sourced from PubChem (CID 58106112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).