4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid

C10H13BrO2S — CID 80535683

IUPAC4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1sccc1Br)C(=O)O
InChIInChI=1S/C10H13BrO2S/c1-10(2,9(12)13)5-3-8-7(11)4-6-14-8/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeyKPPQHWWOZYNGNK-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.55
Rot. Bonds4

About 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid

4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid (PubChem CID 80535683) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
PubChem CID80535683
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1sccc1Br)C(=O)O
InChIInChI=1S/C10H13BrO2S/c1-10(2,9(12)13)5-3-8-7(11)4-6-14-8/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeyKPPQHWWOZYNGNK-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromothiophen-2-yl)-2,2-difluoropropanoic acid
CID 165463784
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 82489193
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 80537110
5-(3-bromothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 64717184
tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)
CID 161447417
2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
CID 79450444
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
CID 78952228
1-(3-bromothiophen-2-yl)-2-phenylpropan-2-ol
CID 65147917
tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 104756602

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid (CID 80535683) is 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid is CC(C)(CCc1sccc1Br)C(=O)O.
What is the InChIKey of 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
The InChIKey is KPPQHWWOZYNGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-10(2,9(12)13)5-3-8-7(11)4-6-14-8/h4,6H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid has a molecular weight of 277.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 80535683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).