2,3-dimethyl-4-thiophen-2-ylbutanoic acid

C10H14O2S — CID 81007832

IUPAC2,3-dimethyl-4-thiophen-2-ylbutanoic acid
SMILESCC(Cc1cccs1)C(C)C(=O)O
InChIInChI=1S/C10H14O2S/c1-7(8(2)10(11)12)6-9-4-3-5-13-9/h3-5,7-8H,6H2,1-2H3,(H,11,12)
InChIKeyLZSXQCVOBOLTRQ-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.65
Rot. Bonds4

About 2,3-dimethyl-4-thiophen-2-ylbutanoic acid

2,3-dimethyl-4-thiophen-2-ylbutanoic acid (PubChem CID 81007832) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2,3-dimethyl-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-thiophen-2-ylbutanoic acid
PubChem CID81007832
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2,3-dimethyl-4-thiophen-2-ylbutanoic acid
SMILESCC(Cc1cccs1)C(C)C(=O)O
InChIInChI=1S/C10H14O2S/c1-7(8(2)10(11)12)6-9-4-3-5-13-9/h3-5,7-8H,6H2,1-2H3,(H,11,12)
InChIKeyLZSXQCVOBOLTRQ-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
3-methoxy-2-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 103251820
(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid
CID 103251846
(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
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768
3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171570

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 2,3-dimethyl-4-thiophen-2-ylbutanoic acid (CID 81007832) is 2,3-dimethyl-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-thiophen-2-ylbutanoic acid is CC(Cc1cccs1)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-thiophen-2-ylbutanoic acid?
The InChIKey is LZSXQCVOBOLTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-7(8(2)10(11)12)6-9-4-3-5-13-9/h3-5,7-8H,6H2,1-2H3,(H,11,12).
What are the key properties of 2,3-dimethyl-4-thiophen-2-ylbutanoic acid?
2,3-dimethyl-4-thiophen-2-ylbutanoic acid has a molecular weight of 198.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 81007832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).