3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid

C9H11BrO3S2 — CID 64916357

IUPAC3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(CS(=O)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H11BrO3S2/c1-6(9(11)12)4-15(13)5-8-2-7(10)3-14-8/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyDJOFTUYPFKEZDT-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.48
Rot. Bonds5

About 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid

3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 64916357) has the molecular formula C9H11BrO3S2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID64916357
Molecular FormulaC9H11BrO3S2
Molecular Weight311.22 g/mol
Exact Mass309.93
IUPAC Name3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(CS(=O)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H11BrO3S2/c1-6(9(11)12)4-15(13)5-8-2-7(10)3-14-8/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyDJOFTUYPFKEZDT-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 116918430
3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115021
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
2-[(4-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354733
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443373
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid (CID 64916357) is 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid is CC(CS(=O)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is DJOFTUYPFKEZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S2/c1-6(9(11)12)4-15(13)5-8-2-7(10)3-14-8/h2-3,6H,4-5H2,1H3,(H,11,12).
What are the key properties of 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid?
3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 311.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 64916357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).