2-(thiophen-2-ylmethylsulfinyl)butanoic acid

C9H12O3S2 — CID 105355661

IUPAC2-(thiophen-2-ylmethylsulfinyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccs1
InChIInChI=1S/C9H12O3S2/c1-2-8(9(10)11)14(12)6-7-4-3-5-13-7/h3-5,8H,2,6H2,1H3,(H,10,11)
InChIKeyVDUJAUTZRZLIHY-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.86
Rot. Bonds5

About 2-(thiophen-2-ylmethylsulfinyl)butanoic acid

2-(thiophen-2-ylmethylsulfinyl)butanoic acid (PubChem CID 105355661) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylsulfinyl)butanoic acid
PubChem CID105355661
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name2-(thiophen-2-ylmethylsulfinyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccs1
InChIInChI=1S/C9H12O3S2/c1-2-8(9(10)11)14(12)6-7-4-3-5-13-7/h3-5,8H,2,6H2,1H3,(H,10,11)
InChIKeyVDUJAUTZRZLIHY-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 66113265
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
3-(thiophen-2-ylmethylsulfinyl)butan-1-amine
CID 81195723
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615
carbonochloridic acid;2-ethylthiophene
CID 88766829
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid
CID 115249975
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid
CID 105355650
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylsulfinyl)butanoic acid?
The IUPAC name of 2-(thiophen-2-ylmethylsulfinyl)butanoic acid (CID 105355661) is 2-(thiophen-2-ylmethylsulfinyl)butanoic acid.
What is the SMILES notation for 2-(thiophen-2-ylmethylsulfinyl)butanoic acid?
The canonical SMILES for 2-(thiophen-2-ylmethylsulfinyl)butanoic acid is CCC(C(=O)O)S(=O)Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethylsulfinyl)butanoic acid?
The InChIKey is VDUJAUTZRZLIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S2/c1-2-8(9(10)11)14(12)6-7-4-3-5-13-7/h3-5,8H,2,6H2,1H3,(H,10,11).
What are the key properties of 2-(thiophen-2-ylmethylsulfinyl)butanoic acid?
2-(thiophen-2-ylmethylsulfinyl)butanoic acid has a molecular weight of 232.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylsulfinyl)butanoic acid is sourced from PubChem (CID 105355661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).