O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate

C17H26O2S — CID 87143193

IUPACO-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
SMILESCC(=S)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O2S/c1-11(20)19-10-12-8-13(16(2,3)4)15(18)14(9-12)17(5,6)7/h8-9,18H,10H2,1-7H3
InChIKeyXHIOPDSTZZIFPS-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.85
Rot. Bonds2

About O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate

O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate (PubChem CID 87143193) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate.

Molecular Properties

Compound NameO-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
PubChem CID87143193
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC NameO-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
SMILESCC(=S)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O2S/c1-11(20)19-10-12-8-13(16(2,3)4)15(18)14(9-12)17(5,6)7/h8-9,18H,10H2,1-7H3
InChIKeyXHIOPDSTZZIFPS-UHFFFAOYSA-N
XLogP4.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate
CID 88806201
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphite;phosphorous acid
CID 159405265
2,6-ditert-butyl-4-(trimethylsilyloxymethyl)phenol
CID 18406218
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
CID 100920458
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641

Frequently Asked Questions

What is the IUPAC name of O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate?
The IUPAC name of O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate (CID 87143193) is O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate.
What is the SMILES notation for O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate?
The canonical SMILES for O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate is CC(=S)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate?
The InChIKey is XHIOPDSTZZIFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-11(20)19-10-12-8-13(16(2,3)4)15(18)14(9-12)17(5,6)7/h8-9,18H,10H2,1-7H3.
What are the key properties of O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate?
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate has a molecular weight of 294.46 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate is sourced from PubChem (CID 87143193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).