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

C10H13BrO2S — CID 82489193

IUPAC4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H13BrO2S/c1-10(2,9(12)13)4-3-8-5-7(11)6-14-8/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyCLDWXAFMDWEHHL-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.55
Rot. Bonds4

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

4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid (PubChem CID 82489193) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
PubChem CID82489193
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H13BrO2S/c1-10(2,9(12)13)4-3-8-5-7(11)6-14-8/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyCLDWXAFMDWEHHL-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

5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
CID 65255143
4-[2-(4-bromothiophen-2-yl)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 115165281
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164883
3-(4-bromothiophen-2-yl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148913
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 80535683
2-[4-[(4-bromothiophen-2-yl)methyl]phenyl]-2-methylpropanoic acid
CID 84612021
4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953738
3-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-3-methylbutanamide
CID 115155059
2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid
CID 63402781
N-[2-(4-bromothiophen-2-yl)ethyl]-2-methylpropan-2-amine
CID 62550442
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid (CID 82489193) is 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid is CC(C)(CCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
The InChIKey is CLDWXAFMDWEHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-10(2,9(12)13)4-3-8-5-7(11)6-14-8/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid?
4-(4-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-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 82489193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).