1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone

C15H18OS — CID 43155242

IUPAC1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccc(C(C)(C)C)cc2c1C
InChIInChI=1S/C15H18OS/c1-9-12-8-11(15(3,4)5)6-7-13(12)17-14(9)10(2)16/h6-8H,1-5H3
InChIKeyQIYVEZCMOMSNMA-UHFFFAOYSA-N
MW246.37 g/mol
LogP4.71
Rot. Bonds1

About 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone

1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone (PubChem CID 43155242) has the molecular formula C15H18OS and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
PubChem CID43155242
Molecular FormulaC15H18OS
Molecular Weight246.37 g/mol
Exact Mass246.11
IUPAC Name1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccc(C(C)(C)C)cc2c1C
InChIInChI=1S/C15H18OS/c1-9-12-8-11(15(3,4)5)6-7-13(12)17-14(9)10(2)16/h6-8H,1-5H3
InChIKeyQIYVEZCMOMSNMA-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
CID 84742718
3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
CID 84744417
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 84743269
5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid
CID 114359249
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010820
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
2-tert-butylthioxanthen-9-one
CID 15593710
1-(6-tert-butyl-2,3-dimethylquinolin-4-yl)ethanone
CID 175328569
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049637

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone (CID 43155242) is 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone is CC(=O)c1sc2ccc(C(C)(C)C)cc2c1C.
What is the InChIKey of 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is QIYVEZCMOMSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c1-9-12-8-11(15(3,4)5)6-7-13(12)17-14(9)10(2)16/h6-8H,1-5H3.
What are the key properties of 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone?
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 246.37 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 43155242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).