2,3-ditert-butyl-6-sulfanylphenol

C14H22OS — CID 19391852

IUPAC2,3-ditert-butyl-6-sulfanylphenol
SMILESCC(C)(C)c1ccc(S)c(O)c1C(C)(C)C
InChIInChI=1S/C14H22OS/c1-13(2,3)9-7-8-10(16)12(15)11(9)14(4,5)6/h7-8,15-16H,1-6H3
InChIKeyGZZFENUOIHXXAQ-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.28
Rot. Bonds

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

2,3-ditert-butyl-6-sulfanylphenol (PubChem CID 19391852) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2,3-ditert-butyl-6-sulfanylphenol.

Molecular Properties

Compound Name2,3-ditert-butyl-6-sulfanylphenol
PubChem CID19391852
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2,3-ditert-butyl-6-sulfanylphenol
SMILESCC(C)(C)c1ccc(S)c(O)c1C(C)(C)C
InChIInChI=1S/C14H22OS/c1-13(2,3)9-7-8-10(16)12(15)11(9)14(4,5)6/h7-8,15-16H,1-6H3
InChIKeyGZZFENUOIHXXAQ-UHFFFAOYSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-6-sulfanylphenol?
The IUPAC name of 2,3-ditert-butyl-6-sulfanylphenol (CID 19391852) is 2,3-ditert-butyl-6-sulfanylphenol.
What is the SMILES notation for 2,3-ditert-butyl-6-sulfanylphenol?
The canonical SMILES for 2,3-ditert-butyl-6-sulfanylphenol is CC(C)(C)c1ccc(S)c(O)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-6-sulfanylphenol?
The InChIKey is GZZFENUOIHXXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-13(2,3)9-7-8-10(16)12(15)11(9)14(4,5)6/h7-8,15-16H,1-6H3.
What are the key properties of 2,3-ditert-butyl-6-sulfanylphenol?
2,3-ditert-butyl-6-sulfanylphenol has a molecular weight of 238.40 g/mol, XLogP of 4.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-6-sulfanylphenol is sourced from PubChem (CID 19391852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).