2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone

C16H17BrOS — CID 114969828

IUPAC2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccccc1C(=O)Cc1sccc1Br
InChIInChI=1S/C16H17BrOS/c1-16(2,3)12-7-5-4-6-11(12)14(18)10-15-13(17)8-9-19-15/h4-9H,10H2,1-3H3
InChIKeyPTWACOUSNPODKV-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.23
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone

2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone (PubChem CID 114969828) has the molecular formula C16H17BrOS and a molecular weight of 337.28 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone
PubChem CID114969828
Molecular FormulaC16H17BrOS
Molecular Weight337.28 g/mol
Exact Mass336.02
IUPAC Name2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccccc1C(=O)Cc1sccc1Br
InChIInChI=1S/C16H17BrOS/c1-16(2,3)12-7-5-4-6-11(12)14(18)10-15-13(17)8-9-19-15/h4-9H,10H2,1-3H3
InChIKeyPTWACOUSNPODKV-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 64829244
2-(3-bromothiophen-2-yl)-1-(2-chlorophenyl)ethanone
CID 62621967
1-(3-bromo-2-methylphenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 114969803
2-(3-bromothiophen-2-yl)-1-(2,3-dimethylphenyl)ethanone
CID 114969742
1-(2-bromothiophen-3-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 164654006
2-(3-bromothiophen-2-yl)-1-(2,3-difluorophenyl)ethanone
CID 114969747
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
1-(2-tert-butylphenyl)-3,3-dimethylbutan-1-one
CID 23071301
1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone
CID 114974201
1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
CID 114970099
1-(2-bromophenyl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 62828798
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone (CID 114969828) is 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone is CC(C)(C)c1ccccc1C(=O)Cc1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone?
The InChIKey is PTWACOUSNPODKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrOS/c1-16(2,3)12-7-5-4-6-11(12)14(18)10-15-13(17)8-9-19-15/h4-9H,10H2,1-3H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone?
2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone has a molecular weight of 337.28 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone is sourced from PubChem (CID 114969828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).