3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid

C12H16O4S — CID 66114815

IUPAC3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
SMILESCOc1ccccc1CS(=O)C(C)CC(=O)O
InChIInChI=1S/C12H16O4S/c1-9(7-12(13)14)17(15)8-10-5-3-4-6-11(10)16-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeySCOPIIRNWSDAQD-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.81
Rot. Bonds6

About 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid

3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid (PubChem CID 66114815) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
PubChem CID66114815
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
SMILESCOc1ccccc1CS(=O)C(C)CC(=O)O
InChIInChI=1S/C12H16O4S/c1-9(7-12(13)14)17(15)8-10-5-3-4-6-11(10)16-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeySCOPIIRNWSDAQD-UHFFFAOYSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 69226800
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331
3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 107119222
4-fluoro-3-(2-methoxyphenyl)pentanoic acid
CID 115035494
3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896685
2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid
CID 115144426
3-(2-methoxyphenyl)pentanediamide
CID 20546356
3-(pyridin-4-ylmethylsulfinyl)butanoic acid
CID 66115277
(3R)-3-(2-methoxyphenyl)hex-5-enoic acid
CID 10822802
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
CID 106261779
N'-[2-(2-methoxyphenyl)acetyl]-3-methylbutanehydrazide
CID 46653047

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid (CID 66114815) is 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid is COc1ccccc1CS(=O)C(C)CC(=O)O.
What is the InChIKey of 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid?
The InChIKey is SCOPIIRNWSDAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9(7-12(13)14)17(15)8-10-5-3-4-6-11(10)16-2/h3-6,9H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid?
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66114815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).