2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol

C21H27N3OS — CID 140801651

IUPAC2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol
SMILESC=S(C)CCc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C21H27N3OS/c1-14-11-16(21(2,3)4)20(25)19(12-14)24-22-17-8-7-15(9-10-26(5)6)13-18(17)23-24/h7-8,11-13,25H,5,9-10H2,1-4,6H3
InChIKeyDUCRSIIBFDZAMN-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.61
Rot. Bonds4

About 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol

2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol (PubChem CID 140801651) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol
PubChem CID140801651
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol
SMILESC=S(C)CCc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C21H27N3OS/c1-14-11-16(21(2,3)4)20(25)19(12-14)24-22-17-8-7-15(9-10-26(5)6)13-18(17)23-24/h7-8,11-13,25H,5,9-10H2,1-4,6H3
InChIKeyDUCRSIIBFDZAMN-UHFFFAOYSA-N
XLogP4.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol
CID 140801656
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-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
CID 89032326
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105
2-tert-butyl-6-[5-(4-hydroxyanilino)benzotriazol-2-yl]-4-methylphenol
CID 164776488
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204972
2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
CID 176607492
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]phenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 163427262
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]butan-2-one
CID 160551530

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol (CID 140801651) is 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol is C=S(C)CCc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol?
The InChIKey is DUCRSIIBFDZAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-14-11-16(21(2,3)4)20(25)19(12-14)24-22-17-8-7-15(9-10-26(5)6)13-18(17)23-24/h7-8,11-13,25H,5,9-10H2,1-4,6H3.
What are the key properties of 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol?
2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol has a molecular weight of 369.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol is sourced from PubChem (CID 140801651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).