2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid

C10H13BrO2S — CID 62740253

IUPAC2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrO2S/c1-3-10(2,9(12)13)6-7-4-5-8(11)14-7/h4-5H,3,6H2,1-2H3,(H,12,13)
InChIKeyDXDIADHSKAAGEB-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.55
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid

2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid (PubChem CID 62740253) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid
PubChem CID62740253
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrO2S/c1-3-10(2,9(12)13)6-7-4-5-8(11)14-7/h4-5H,3,6H2,1-2H3,(H,12,13)
InChIKeyDXDIADHSKAAGEB-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-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899923
3-[(5-bromothiophen-2-yl)methyl]pentan-3-amine
CID 62619965
2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899636
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
CID 116573509
1-(5-bromothiophen-2-yl)-2-phenylpropan-2-amine
CID 62622178
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid
CID 79804249
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
1-(5-bromothiophen-2-yl)-2,3-dimethylpentan-2-ol
CID 65146918
1-(5-bromothiophen-2-yl)-3-(diethylamino)-3-methylpentan-2-one
CID 79063919
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid (CID 62740253) is 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid is CCC(C)(Cc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid?
The InChIKey is DXDIADHSKAAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-3-10(2,9(12)13)6-7-4-5-8(11)14-7/h4-5H,3,6H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid?
2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic 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 2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 62740253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).