2-tert-butyl-6-ethoxy-4-sulfanylphenol

C12H18O2S — CID 174908633

IUPAC2-tert-butyl-6-ethoxy-4-sulfanylphenol
SMILESCCOc1cc(S)cc(C(C)(C)C)c1O
InChIInChI=1S/C12H18O2S/c1-5-14-10-7-8(15)6-9(11(10)13)12(2,3)4/h6-7,13,15H,5H2,1-4H3
InChIKeyWPUWUINTAWLPQC-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.38
Rot. Bonds2

About 2-tert-butyl-6-ethoxy-4-sulfanylphenol

2-tert-butyl-6-ethoxy-4-sulfanylphenol (PubChem CID 174908633) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-tert-butyl-6-ethoxy-4-sulfanylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-ethoxy-4-sulfanylphenol
PubChem CID174908633
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2-tert-butyl-6-ethoxy-4-sulfanylphenol
SMILESCCOc1cc(S)cc(C(C)(C)C)c1O
InChIInChI=1S/C12H18O2S/c1-5-14-10-7-8(15)6-9(11(10)13)12(2,3)4/h6-7,13,15H,5H2,1-4H3
InChIKeyWPUWUINTAWLPQC-UHFFFAOYSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
7-ethoxy-5-sulfanyl-1-benzothiophen-2-ol
CID 131146482
2-(3,5-ditert-butyl-2-hydroxyphenoxy)acetate
CID 7343070
2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile
CID 13414638
2-tert-butyl-4-ethyl-6-sulfanylphenol
CID 15789894
(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
CID 174931338
2,4-ditert-butyl-6-methylphenol;ethane;ethoxyphosphane;propane
CID 142081477
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
3-tert-butyl-4-ethoxy-1H-pyrrole
CID 139787790
3,4-ditert-butylbenzenethiol
CID 69269154
2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051
2-ethoxy-6-methoxy-4-methylphenol
CID 125485812

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-ethoxy-4-sulfanylphenol?
The IUPAC name of 2-tert-butyl-6-ethoxy-4-sulfanylphenol (CID 174908633) is 2-tert-butyl-6-ethoxy-4-sulfanylphenol.
What is the SMILES notation for 2-tert-butyl-6-ethoxy-4-sulfanylphenol?
The canonical SMILES for 2-tert-butyl-6-ethoxy-4-sulfanylphenol is CCOc1cc(S)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-ethoxy-4-sulfanylphenol?
The InChIKey is WPUWUINTAWLPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-14-10-7-8(15)6-9(11(10)13)12(2,3)4/h6-7,13,15H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-6-ethoxy-4-sulfanylphenol?
2-tert-butyl-6-ethoxy-4-sulfanylphenol has a molecular weight of 226.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethoxy-4-sulfanylphenol is sourced from PubChem (CID 174908633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).