3-(thiophen-2-ylmethylsulfinyl)butanoic acid

C9H12O3S2 — CID 66113265

IUPAC3-(thiophen-2-ylmethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cccs1
InChIInChI=1S/C9H12O3S2/c1-7(5-9(10)11)14(12)6-8-3-2-4-13-8/h2-4,7H,5-6H2,1H3,(H,10,11)
InChIKeySDVNFHCCPOAWSD-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.86
Rot. Bonds5

About 3-(thiophen-2-ylmethylsulfinyl)butanoic acid

3-(thiophen-2-ylmethylsulfinyl)butanoic acid (PubChem CID 66113265) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylsulfinyl)butanoic acid
PubChem CID66113265
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name3-(thiophen-2-ylmethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cccs1
InChIInChI=1S/C9H12O3S2/c1-7(5-9(10)11)14(12)6-8-3-2-4-13-8/h2-4,7H,5-6H2,1H3,(H,10,11)
InChIKeySDVNFHCCPOAWSD-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)butan-1-amine
CID 81195723
3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid
CID 66113932
2-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 105355661
3-(pyridin-4-ylmethylsulfinyl)butanoic acid
CID 66115277
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-thiophen-2-ylacetamide
CID 62092047
3-methyl-5-oxo-5-[propan-2-yl(thiophen-2-ylmethyl)amino]pentanoic acid
CID 62965787
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
CID 82534868
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylsulfinyl)butanoic acid?
The IUPAC name of 3-(thiophen-2-ylmethylsulfinyl)butanoic acid (CID 66113265) is 3-(thiophen-2-ylmethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-(thiophen-2-ylmethylsulfinyl)butanoic acid?
The canonical SMILES for 3-(thiophen-2-ylmethylsulfinyl)butanoic acid is CC(CC(=O)O)S(=O)Cc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethylsulfinyl)butanoic acid?
The InChIKey is SDVNFHCCPOAWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S2/c1-7(5-9(10)11)14(12)6-8-3-2-4-13-8/h2-4,7H,5-6H2,1H3,(H,10,11).
What are the key properties of 3-(thiophen-2-ylmethylsulfinyl)butanoic acid?
3-(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 3-(thiophen-2-ylmethylsulfinyl)butanoic acid is sourced from PubChem (CID 66113265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).