2-methyl-3-thiophen-2-ylsulfonylbutanoic acid

C9H12O4S2 — CID 79391486

IUPAC2-methyl-3-thiophen-2-ylsulfonylbutanoic acid
SMILESCC(C(=O)O)C(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C9H12O4S2/c1-6(9(10)11)7(2)15(12,13)8-4-3-5-14-8/h3-7H,1-2H3,(H,10,11)
InChIKeyKSSNKYJYCWVZCY-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.63
Rot. Bonds4

About 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid

2-methyl-3-thiophen-2-ylsulfonylbutanoic acid (PubChem CID 79391486) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-methyl-3-thiophen-2-ylsulfonylbutanoic acid
PubChem CID79391486
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Name2-methyl-3-thiophen-2-ylsulfonylbutanoic acid
SMILESCC(C(=O)O)C(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C9H12O4S2/c1-6(9(10)11)7(2)15(12,13)8-4-3-5-14-8/h3-7H,1-2H3,(H,10,11)
InChIKeyKSSNKYJYCWVZCY-UHFFFAOYSA-N
XLogP1.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-thiophen-2-ylsulfonylbutan-2-amine
CID 64645795
2-propan-2-ylsulfonylthiophene
CID 22953694
3-thiophen-2-ylsulfonylbutan-2-one
CID 64642163
3-amino-2-thiophen-2-ylsulfonylpropanoic acid
CID 64694450
2-(1-ethylsulfonylethylsulfonyl)thiophene
CID 11651901
2-(difluoromethylsulfonyl)thiophene
CID 82076235
2-(1-thiophen-2-ylsulfonylazetidin-3-yl)propanoic acid
CID 116681724
2-[propan-2-yl(thiophen-2-ylsulfonyl)amino]acetic acid
CID 60827657
ethyl 2-phenyl-2-thiophen-2-ylsulfonylacetate
CID 106676969
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
methanol;thiophene-2-sulfonamide
CID 157397427
2-hydroxy-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 66168152

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid?
The IUPAC name of 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid (CID 79391486) is 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid.
What is the SMILES notation for 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid?
The canonical SMILES for 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid is CC(C(=O)O)C(C)S(=O)(=O)c1cccs1.
What is the InChIKey of 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid?
The InChIKey is KSSNKYJYCWVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-6(9(10)11)7(2)15(12,13)8-4-3-5-14-8/h3-7H,1-2H3,(H,10,11).
What are the key properties of 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid?
2-methyl-3-thiophen-2-ylsulfonylbutanoic acid has a molecular weight of 248.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-thiophen-2-ylsulfonylbutanoic acid is sourced from PubChem (CID 79391486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).