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

C12H16O4S — CID 105355687

IUPAC2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccc(OC)c1
InChIInChI=1S/C12H16O4S/c1-3-11(12(13)14)17(15)8-9-5-4-6-10(7-9)16-2/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyJIKPCGQDXOEVIC-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.81
Rot. Bonds6

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

2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid (PubChem CID 105355687) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid
PubChem CID105355687
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccc(OC)c1
InChIInChI=1S/C12H16O4S/c1-3-11(12(13)14)17(15)8-9-5-4-6-10(7-9)16-2/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyJIKPCGQDXOEVIC-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

1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
CID 94792829
2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 60982128
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-[(6-methyl-2-pyridinyl)methylsulfinyl]butanoic acid
CID 105355701
2-benzylsulfinyl-1-phenylbutan-1-one
CID 64640654
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid
CID 67491904
2-fluoro-2-[(3-methoxyphenyl)methoxy]acetic acid
CID 79356369
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
(2R)-3-(3-methoxyphenyl)-2-propoxypropanoic acid
CID 100542833

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid (CID 105355687) is 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1cccc(OC)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid?
The InChIKey is JIKPCGQDXOEVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-11(12(13)14)17(15)8-9-5-4-6-10(7-9)16-2/h4-7,11H,3,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid?
2-[(3-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 2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).