2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol

C20H25N3OS — CID 137142820

IUPAC2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(S)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H25N3OS/c1-19(2,3)12-9-14(20(4,5)6)18(24)17(10-12)23-21-15-8-7-13(25)11-16(15)22-23/h7-11,24-25H,1-6H3
InChIKeyYISOHPAUCQJPBY-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.01
Rot. Bonds1

About 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol

2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol (PubChem CID 137142820) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
PubChem CID137142820
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(S)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H25N3OS/c1-19(2,3)12-9-14(20(4,5)6)18(24)17(10-12)23-21-15-8-7-13(25)11-16(15)22-23/h7-11,24-25H,1-6H3
InChIKeyYISOHPAUCQJPBY-UHFFFAOYSA-N
XLogP5.01
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
CID 58704461
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
CID 88753536
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
CID 21258670
2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol
CID 15250399
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204972
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol (CID 137142820) is 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol is CC(C)(C)c1cc(-n2nc3ccc(S)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol?
The InChIKey is YISOHPAUCQJPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-19(2,3)12-9-14(20(4,5)6)18(24)17(10-12)23-21-15-8-7-13(25)11-16(15)22-23/h7-11,24-25H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol?
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol has a molecular weight of 355.51 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol is sourced from PubChem (CID 137142820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).