4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one

C18H22O2S — CID 43793596

IUPAC4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1cc(OCCCC(=O)c2cccs2)ccc1C(C)C
InChIInChI=1S/C18H22O2S/c1-13(2)16-9-8-15(12-14(16)3)20-10-4-6-17(19)18-7-5-11-21-18/h5,7-9,11-13H,4,6,10H2,1-3H3
InChIKeyDSZJIGFWXRVDTK-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.22
Rot. Bonds7

About 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one

4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 43793596) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
PubChem CID43793596
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1cc(OCCCC(=O)c2cccs2)ccc1C(C)C
InChIInChI=1S/C18H22O2S/c1-13(2)16-9-8-15(12-14(16)3)20-10-4-6-17(19)18-7-5-11-21-18/h5,7-9,11-13H,4,6,10H2,1-3H3
InChIKeyDSZJIGFWXRVDTK-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylethanone
CID 43412118
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
CID 881438
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]thiophene-2-carbohydrazide
CID 9479375
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072416
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 63567072
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one (CID 43793596) is 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one is Cc1cc(OCCCC(=O)c2cccs2)ccc1C(C)C.
What is the InChIKey of 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is DSZJIGFWXRVDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-13(2)16-9-8-15(12-14(16)3)20-10-4-6-17(19)18-7-5-11-21-18/h5,7-9,11-13H,4,6,10H2,1-3H3.
What are the key properties of 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one?
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 302.44 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 43793596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).