1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C25H32N4O2S — CID 71692721

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C25H32N4O2S/c1-15-9-10-16(2)20(11-15)29-23(26-27-28-29)32-14-21(30)17-12-18(24(3,4)5)22(31)19(13-17)25(6,7)8/h9-13,31H,14H2,1-8H3
InChIKeyFMJNMGLYIZGYLY-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.55
Rot. Bonds5

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 71692721) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID71692721
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C25H32N4O2S/c1-15-9-10-16(2)20(11-15)29-23(26-27-28-29)32-14-21(30)17-12-18(24(3,4)5)22(31)19(13-17)25(6,7)8/h9-13,31H,14H2,1-8H3
InChIKeyFMJNMGLYIZGYLY-UHFFFAOYSA-N
XLogP5.55
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone with MolForge

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Related Compounds

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7878114
4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one
CID 7877758

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 71692721) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(C)c(-n2nnnc2SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is FMJNMGLYIZGYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-15-9-10-16(2)20(11-15)29-23(26-27-28-29)32-14-21(30)17-12-18(24(3,4)5)22(31)19(13-17)25(6,7)8/h9-13,31H,14H2,1-8H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 452.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 71692721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).