2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one

C17H20OS — CID 11747710

IUPAC2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one
SMILESCc1cccc(C)c1-c1cc(=O)cc(C(C)(C)C)s1
InChIInChI=1S/C17H20OS/c1-11-7-6-8-12(2)16(11)14-9-13(18)10-15(19-14)17(3,4)5/h6-10H,1-5H3
InChIKeyQTZIFDZBWSYZFB-UHFFFAOYSA-N
MW272.41 g/mol
LogP4.69
Rot. Bonds1

About 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one

2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one (PubChem CID 11747710) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one
PubChem CID11747710
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one
SMILESCc1cccc(C)c1-c1cc(=O)cc(C(C)(C)C)s1
InChIInChI=1S/C17H20OS/c1-11-7-6-8-12(2)16(11)14-9-13(18)10-15(19-14)17(3,4)5/h6-10H,1-5H3
InChIKeyQTZIFDZBWSYZFB-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-methyl-1-benzothiophene
CID 20747379
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
5-tert-butyl-2,3-dimethylthiophene
CID 59772802
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586
2-amino-3-(2,6-dimethylphenyl)-2-methylpropanoic acid
CID 68716291
2-bromo-5-tert-butyl-3-methylthiophene
CID 146378134
2-(2,6-dimethylphenyl)thiophene
CID 58838883
5-tert-butyl-3-chloro-2-methylthiophene
CID 118581553
4-(5-tert-butylthiophen-2-yl)aniline
CID 10399021
2-[2-(2-aminopropan-2-yl)-3-methylphenyl]propan-2-amine
CID 70406014
6,17-ditert-butyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
CID 144795074
2,6-ditert-butyl-4-(2,6-dimethylphenyl)phenol
CID 100914371

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one?
The IUPAC name of 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one (CID 11747710) is 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one.
What is the SMILES notation for 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one?
The canonical SMILES for 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one is Cc1cccc(C)c1-c1cc(=O)cc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one?
The InChIKey is QTZIFDZBWSYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS/c1-11-7-6-8-12(2)16(11)14-9-13(18)10-15(19-14)17(3,4)5/h6-10H,1-5H3.
What are the key properties of 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one?
2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one has a molecular weight of 272.41 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one is sourced from PubChem (CID 11747710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).