1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one

C10H13BrOS — CID 62620042

IUPAC1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1sccc1Br
InChIInChI=1S/C10H13BrOS/c1-10(2,3)9(12)6-8-7(11)4-5-13-8/h4-5H,6H2,1-3H3
InChIKeyDGZBEIWTJWFJNW-UHFFFAOYSA-N
MW261.18 g/mol
LogP3.67
Rot. Bonds2

About 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one

1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one (PubChem CID 62620042) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
PubChem CID62620042
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1sccc1Br
InChIInChI=1S/C10H13BrOS/c1-10(2,3)9(12)6-8-7(11)4-5-13-8/h4-5H,6H2,1-3H3
InChIKeyDGZBEIWTJWFJNW-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076
1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79045801
2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone
CID 114969828
5-(3-bromothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 64717184
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 80535683
1-(2-bromothiophen-3-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 164654006
1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954901
2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
CID 79450444
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one
CID 103453721
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
CID 78952228
1-(2-bromophenyl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 62828798

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one (CID 62620042) is 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one?
The InChIKey is DGZBEIWTJWFJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-10(2,3)9(12)6-8-7(11)4-5-13-8/h4-5H,6H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one?
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one has a molecular weight of 261.18 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 62620042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).