3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid

C9H13NO3S2 — CID 66115944

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid
SMILESCc1nc(CS(=O)C(C)CC(=O)O)cs1
InChIInChI=1S/C9H13NO3S2/c1-6(3-9(11)12)15(13)5-8-4-14-7(2)10-8/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyMFYJLOHZMLCSBB-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.56
Rot. Bonds5

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid (PubChem CID 66115944) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid
PubChem CID66115944
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid
SMILESCc1nc(CS(=O)C(C)CC(=O)O)cs1
InChIInChI=1S/C9H13NO3S2/c1-6(3-9(11)12)15(13)5-8-4-14-7(2)10-8/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyMFYJLOHZMLCSBB-UHFFFAOYSA-N
XLogP1.56
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]butanoic acid
CID 106036222
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895360
3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62963975
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43360903
4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107753232
(3R)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 55270490
2-methyl-4-[[(R)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-1,3-thiazole
CID 95318879
N-(2-methyl-1-phenylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78813908
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 63307024
(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid (CID 66115944) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid is Cc1nc(CS(=O)C(C)CC(=O)O)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid?
The InChIKey is MFYJLOHZMLCSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-6(3-9(11)12)15(13)5-8-4-14-7(2)10-8/h4,6H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid has a molecular weight of 247.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66115944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).