2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid

C9H12O3S2 — CID 64915553

IUPAC2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)Cc1cccs1)C(=O)O
InChIInChI=1S/C9H12O3S2/c1-7(9(10)11)5-14(12)6-8-3-2-4-13-8/h2-4,7H,5-6H2,1H3,(H,10,11)
InChIKeyVAJODAMDWBAYHY-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.72
Rot. Bonds5

About 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid

2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid (PubChem CID 64915553) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
PubChem CID64915553
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)Cc1cccs1)C(=O)O
InChIInChI=1S/C9H12O3S2/c1-7(9(10)11)5-14(12)6-8-3-2-4-13-8/h2-4,7H,5-6H2,1H3,(H,10,11)
InChIKeyVAJODAMDWBAYHY-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
CID 64916357
2-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 105355661
3-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 66113265
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid
CID 160563507
3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid
CID 63774209
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
3-methoxy-2-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 103251820
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid (CID 64915553) is 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid is CC(CS(=O)Cc1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid?
The InChIKey is VAJODAMDWBAYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S2/c1-7(9(10)11)5-14(12)6-8-3-2-4-13-8/h2-4,7H,5-6H2,1H3,(H,10,11).
What are the key properties of 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid?
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid has a molecular weight of 232.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 64915553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).