2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone

C17H19ClO2S — CID 43425728

IUPAC2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
SMILESCc1ccc(OCC(=O)c2ccc(Cl)s2)c(C(C)(C)C)c1
InChIInChI=1S/C17H19ClO2S/c1-11-5-6-14(12(9-11)17(2,3)4)20-10-13(19)15-7-8-16(18)21-15/h5-9H,10H2,1-4H3
InChIKeyZNQXXHAAYCVYQP-UHFFFAOYSA-N
MW322.86 g/mol
LogP5.27
Rot. Bonds4

About 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone

2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 43425728) has the molecular formula C17H19ClO2S and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID43425728
Molecular FormulaC17H19ClO2S
Molecular Weight322.86 g/mol
Exact Mass322.08
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
SMILESCc1ccc(OCC(=O)c2ccc(Cl)s2)c(C(C)(C)C)c1
InChIInChI=1S/C17H19ClO2S/c1-11-5-6-14(12(9-11)17(2,3)4)20-10-13(19)15-7-8-16(18)21-15/h5-9H,10H2,1-4H3
InChIKeyZNQXXHAAYCVYQP-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.86
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 60624989
1-(5-chlorothiophen-2-yl)-2-(4-ethyl-2-methoxyphenoxy)ethanone
CID 107666440
3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 113256525
1-(5-bromothiophen-2-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 43411918
2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 107725167
1-(5-chlorothiophen-2-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43413871
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159594
1-(5-chlorothiophen-2-yl)-2-(3-methyl-5-propan-2-ylphenoxy)ethanone
CID 60625222
2-(2-chloro-4-nitrophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2510894
3-(2-tert-butyl-4-methylphenoxy)-2,2-dimethylpropanehydrazide
CID 79627985
2-(2-tert-butyl-5-methylphenoxy)-1-phenylethanone
CID 43426881

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone (CID 43425728) is 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone is Cc1ccc(OCC(=O)c2ccc(Cl)s2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is ZNQXXHAAYCVYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S/c1-11-5-6-14(12(9-11)17(2,3)4)20-10-13(19)15-7-8-16(18)21-15/h5-9H,10H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 322.86 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 43425728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).