2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid

C21H34O2S — CID 91194575

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
SMILESCCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)S
InChIInChI=1S/C21H34O2S/c1-9-21(10-2,18(23)24)13-14-11-15(19(3,4)5)17(22)16(12-14)20(6,7)8/h11-12,22H,9-10,13H2,1-8H3,(H,23,24)
InChIKeyVDCUCACEWBNRLO-UHFFFAOYSA-N
MW350.57 g/mol
LogP5.79
Rot. Bonds5

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid (PubChem CID 91194575) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
PubChem CID91194575
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
SMILESCCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)S
InChIInChI=1S/C21H34O2S/c1-9-21(10-2,18(23)24)13-14-11-15(19(3,4)5)17(22)16(12-14)20(6,7)8/h11-12,22H,9-10,13H2,1-8H3,(H,23,24)
InChIKeyVDCUCACEWBNRLO-UHFFFAOYSA-N
XLogP5.79
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate
CID 143820968
4-butyl-2,6-ditert-butylphenol
CID 158079570
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
CID 87994184
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
CID 88750003
4-(3-amino-2,2-dimethylpropyl)-2,6-ditert-butylphenol
CID 20536288
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
CID 21434885
bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 87696754
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
CID 88750299
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid (CID 91194575) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid is CCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)S.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid?
The InChIKey is VDCUCACEWBNRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2S/c1-9-21(10-2,18(23)24)13-14-11-15(19(3,4)5)17(22)16(12-14)20(6,7)8/h11-12,22H,9-10,13H2,1-8H3,(H,23,24).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid has a molecular weight of 350.57 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid is sourced from PubChem (CID 91194575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).