2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid

C12H18O3S2 — CID 105355942

IUPAC2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
SMILESCCc1ccc(CS(=O)C(C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18O3S2/c1-4-9-5-6-10(16-9)7-17(15)11(8(2)3)12(13)14/h5-6,8,11H,4,7H2,1-3H3,(H,13,14)
InChIKeyUPWCTLPKHWZPKC-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.67
Rot. Bonds6

About 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid

2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid (PubChem CID 105355942) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
PubChem CID105355942
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Name2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
SMILESCCc1ccc(CS(=O)C(C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18O3S2/c1-4-9-5-6-10(16-9)7-17(15)11(8(2)3)12(13)14/h5-6,8,11H,4,7H2,1-3H3,(H,13,14)
InChIKeyUPWCTLPKHWZPKC-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid
CID 66113932
3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid
CID 105355817
(2S)-2-[(5-ethylthiophen-2-yl)methylamino]propanoic acid
CID 83194211
2,5-diethylthiophene
CID 521294
2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid
CID 54002179
1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
CID 114967772
1-(5-ethylthiophen-2-yl)-2-methylpropan-1-one
CID 43131948
3-(5-ethylthiophen-2-yl)-1-phenylpropan-1-one
CID 43175810
4-amino-1-(5-ethylthiophen-2-yl)pentan-2-one
CID 116556032
3-[(5-ethylthiophen-2-yl)methylsulfinyl]propan-1-amine
CID 81188028
6-[(5-ethylthiophen-2-yl)methylamino]-2-methylheptanoic acid
CID 65289197
(2S)-N-benzyl-2-[(R)-(5-chlorothiophen-2-yl)methylsulfinyl]propanamide
CID 95599579

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid (CID 105355942) is 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid is CCc1ccc(CS(=O)C(C(=O)O)C(C)C)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
The InChIKey is UPWCTLPKHWZPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-4-9-5-6-10(16-9)7-17(15)11(8(2)3)12(13)14/h5-6,8,11H,4,7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid?
2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid has a molecular weight of 274.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).