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

C11H16O3S2 — CID 66113932

IUPAC3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid
SMILESCCc1ccc(CS(=O)C(C)CC(=O)O)s1
InChIInChI=1S/C11H16O3S2/c1-3-9-4-5-10(15-9)7-16(14)8(2)6-11(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyKYYFSUGLWKGQPX-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.42
Rot. Bonds6

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

3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid (PubChem CID 66113932) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid
PubChem CID66113932
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid
SMILESCCc1ccc(CS(=O)C(C)CC(=O)O)s1
InChIInChI=1S/C11H16O3S2/c1-3-9-4-5-10(15-9)7-16(14)8(2)6-11(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyKYYFSUGLWKGQPX-UHFFFAOYSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid (CID 66113932) is 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid is CCc1ccc(CS(=O)C(C)CC(=O)O)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid?
The InChIKey is KYYFSUGLWKGQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-3-9-4-5-10(15-9)7-16(14)8(2)6-11(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid?
3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid has a molecular weight of 260.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66113932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).