1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione

C19H22O2S — CID 86680885

IUPAC1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c(C)s1
InChIInChI=1S/C19H22O2S/c1-12-10-16(13(2)22-12)18(21)11-17(20)14-6-8-15(9-7-14)19(3,4)5/h6-10H,11H2,1-5H3
InChIKeyMXOJOHFIIMKIIX-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.12
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione

1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione (PubChem CID 86680885) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
PubChem CID86680885
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c(C)s1
InChIInChI=1S/C19H22O2S/c1-12-10-16(13(2)22-12)18(21)11-17(20)14-6-8-15(9-7-14)19(3,4)5/h6-10H,11H2,1-5H3
InChIKeyMXOJOHFIIMKIIX-UHFFFAOYSA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
1-(4-tert-butylphenyl)-3-(4-phosphanylphenyl)propane-1,3-dione
CID 59129999
N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545907
1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 139685482
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
(2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 43339470
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione (CID 86680885) is 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione is Cc1cc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c(C)s1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione?
The InChIKey is MXOJOHFIIMKIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-12-10-16(13(2)22-12)18(21)11-17(20)14-6-8-15(9-7-14)19(3,4)5/h6-10H,11H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione?
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione has a molecular weight of 314.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione is sourced from PubChem (CID 86680885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).