1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one

C19H24OS — CID 63411637

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one
SMILESCc1cc(C(C)(C)C)cc(C)c1CC(=O)Cc1cccs1
InChIInChI=1S/C19H24OS/c1-13-9-15(19(3,4)5)10-14(2)18(13)12-16(20)11-17-7-6-8-21-17/h6-10H,11-12H2,1-5H3
InChIKeyZNINXQJCPZJLCB-UHFFFAOYSA-N
MW300.47 g/mol
LogP5.02
Rot. Bonds4

About 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one

1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one (PubChem CID 63411637) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one
PubChem CID63411637
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one
SMILESCc1cc(C(C)(C)C)cc(C)c1CC(=O)Cc1cccs1
InChIInChI=1S/C19H24OS/c1-13-9-15(19(3,4)5)10-14(2)18(13)12-16(20)11-17-7-6-8-21-17/h6-10H,11-12H2,1-5H3
InChIKeyZNINXQJCPZJLCB-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
1-thiophen-2-ylpentane-2,4-dione
CID 154402079
5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
CID 64565094
1-thiophen-2-ylhexane-2,4-dione
CID 86201838
4-(dimethylamino)-1-thiophen-2-ylbutan-2-one;hydrochloride
CID 19830109
1-(2-methoxy-5-methylphenyl)-3-thiophen-2-ylpropan-2-one
CID 55078933
1-(6-methyl-2-pyridinyl)-3-thiophen-2-ylpropan-2-one
CID 135036167
1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
CID 62622490
5-tert-butyl-1-N,3-N-bis(thiophen-2-ylmethyl)benzene-1,3-dicarboxamide
CID 2801009
1-(2-fluorophenyl)-3-thiophen-2-ylpropan-2-one
CID 62502351
4-phenyl-1-thiophen-2-ylbutan-2-one
CID 61054077

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one (CID 63411637) is 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one is Cc1cc(C(C)(C)C)cc(C)c1CC(=O)Cc1cccs1.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one?
The InChIKey is ZNINXQJCPZJLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS/c1-13-9-15(19(3,4)5)10-14(2)18(13)12-16(20)11-17-7-6-8-21-17/h6-10H,11-12H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one?
1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one has a molecular weight of 300.47 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one is sourced from PubChem (CID 63411637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).