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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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).