2,6-ditert-butyl-3-methyl-4-sulfanylphenol

C15H24OS — CID 91874561

IUPAC2,6-ditert-butyl-3-methyl-4-sulfanylphenol
SMILESCc1c(S)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C15H24OS/c1-9-11(17)8-10(14(2,3)4)13(16)12(9)15(5,6)7/h8,16-17H,1-7H3
InChIKeyPYAIWIAQUXSBGP-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.58
Rot. Bonds

About 2,6-ditert-butyl-3-methyl-4-sulfanylphenol

2,6-ditert-butyl-3-methyl-4-sulfanylphenol (PubChem CID 91874561) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-methyl-4-sulfanylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-3-methyl-4-sulfanylphenol
PubChem CID91874561
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name2,6-ditert-butyl-3-methyl-4-sulfanylphenol
SMILESCc1c(S)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C15H24OS/c1-9-11(17)8-10(14(2,3)4)13(16)12(9)15(5,6)7/h8,16-17H,1-7H3
InChIKeyPYAIWIAQUXSBGP-UHFFFAOYSA-N
XLogP4.58
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(2-hydroxyethylamino)-3-methylphenol
CID 175430474
2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol
CID 21199265
2,3-ditert-butyl-6-sulfanylphenol
CID 19391852
(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
CID 123527017
2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol
CID 57222947
4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-3,4-dimethylbenzenethiol
CID 87823915
3-tert-butyl-2,5-dimethylbenzene-1,4-diol
CID 58864787

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3-methyl-4-sulfanylphenol?
The IUPAC name of 2,6-ditert-butyl-3-methyl-4-sulfanylphenol (CID 91874561) is 2,6-ditert-butyl-3-methyl-4-sulfanylphenol.
What is the SMILES notation for 2,6-ditert-butyl-3-methyl-4-sulfanylphenol?
The canonical SMILES for 2,6-ditert-butyl-3-methyl-4-sulfanylphenol is Cc1c(S)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-3-methyl-4-sulfanylphenol?
The InChIKey is PYAIWIAQUXSBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-9-11(17)8-10(14(2,3)4)13(16)12(9)15(5,6)7/h8,16-17H,1-7H3.
What are the key properties of 2,6-ditert-butyl-3-methyl-4-sulfanylphenol?
2,6-ditert-butyl-3-methyl-4-sulfanylphenol has a molecular weight of 252.42 g/mol, XLogP of 4.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3-methyl-4-sulfanylphenol is sourced from PubChem (CID 91874561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).