2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid

C10H13BrO4S2 — CID 105354626

IUPAC2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1sccc1Br
InChIInChI=1S/C10H13BrO4S2/c1-6(2)9(10(12)13)17(14,15)5-8-7(11)3-4-16-8/h3-4,6,9H,5H2,1-2H3,(H,12,13)
InChIKeyLRNSFNNNKBKJLA-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.53
Rot. Bonds5

About 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid

2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid (PubChem CID 105354626) has the molecular formula C10H13BrO4S2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid
PubChem CID105354626
Molecular FormulaC10H13BrO4S2
Molecular Weight341.25 g/mol
Exact Mass339.94
IUPAC Name2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1sccc1Br
InChIInChI=1S/C10H13BrO4S2/c1-6(2)9(10(12)13)17(14,15)5-8-7(11)3-4-16-8/h3-4,6,9H,5H2,1-2H3,(H,12,13)
InChIKeyLRNSFNNNKBKJLA-UHFFFAOYSA-N
XLogP2.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
CID 107774867
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354739
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354511
2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 103046661
2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354520
3-(3-bromothiophen-2-yl)-2,2-difluoropropanoic acid
CID 165463784
5-(3-bromothiophen-2-yl)pentan-2-ol
CID 64516501
3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid
CID 65430568
(2S)-2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methylbutanamide;hydrochloride
CID 119309779
3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
CID 105354653
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 80535683

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid (CID 105354626) is 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid?
The InChIKey is LRNSFNNNKBKJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4S2/c1-6(2)9(10(12)13)17(14,15)5-8-7(11)3-4-16-8/h3-4,6,9H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid?
2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid has a molecular weight of 341.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).