2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol

C16H24N4OS — CID 88514085

IUPAC2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol
SMILESCC(C)(C)c1cc(SCn2cnnn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H24N4OS/c1-15(2,3)12-7-11(22-10-20-9-17-18-19-20)8-13(14(12)21)16(4,5)6/h7-9,21H,10H2,1-6H3
InChIKeyQXAIACUDDKJSDI-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.72
Rot. Bonds3

About 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol

2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol (PubChem CID 88514085) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol
PubChem CID88514085
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol
SMILESCC(C)(C)c1cc(SCn2cnnn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H24N4OS/c1-15(2,3)12-7-11(22-10-20-9-17-18-19-20)8-13(14(12)21)16(4,5)6/h7-9,21H,10H2,1-6H3
InChIKeyQXAIACUDDKJSDI-UHFFFAOYSA-N
XLogP3.72
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol (CID 88514085) is 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol is CC(C)(C)c1cc(SCn2cnnn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol?
The InChIKey is QXAIACUDDKJSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-15(2,3)12-7-11(22-10-20-9-17-18-19-20)8-13(14(12)21)16(4,5)6/h7-9,21H,10H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol?
2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol has a molecular weight of 320.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(tetrazol-1-ylmethylsulfanyl)phenol is sourced from PubChem (CID 88514085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).