[2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate

C17H26O3S — CID 57462960

IUPAC[2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate
SMILESCC(C)(C)c1cc(CS)cc(C(C)(C)C)c1OC(=O)CO
InChIInChI=1S/C17H26O3S/c1-16(2,3)12-7-11(10-21)8-13(17(4,5)6)15(12)20-14(19)9-18/h7-8,18,21H,9-10H2,1-6H3
InChIKeyHUQAUXCFEJKAGW-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.61
Rot. Bonds3

About [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate

[2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate (PubChem CID 57462960) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate
PubChem CID57462960
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name[2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate
SMILESCC(C)(C)c1cc(CS)cc(C(C)(C)C)c1OC(=O)CO
InChIInChI=1S/C17H26O3S/c1-16(2,3)12-7-11(10-21)8-13(17(4,5)6)15(12)20-14(19)9-18/h7-8,18,21H,9-10H2,1-6H3
InChIKeyHUQAUXCFEJKAGW-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163
tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate
CID 130217740
(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
CID 67943066
[4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate
CID 91142516
5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid
CID 25095085
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate
CID 82552909
[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
CID 139910842

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate?
The IUPAC name of [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate (CID 57462960) is [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate.
What is the SMILES notation for [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate?
The canonical SMILES for [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate is CC(C)(C)c1cc(CS)cc(C(C)(C)C)c1OC(=O)CO.
What is the InChIKey of [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate?
The InChIKey is HUQAUXCFEJKAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-16(2,3)12-7-11(10-21)8-13(17(4,5)6)15(12)20-14(19)9-18/h7-8,18,21H,9-10H2,1-6H3.
What are the key properties of [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate?
[2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate has a molecular weight of 310.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate is sourced from PubChem (CID 57462960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).