2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid

C12H16O3S — CID 117035324

IUPAC2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(OC)c(C)c1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-4-11(12(13)14)16-9-5-6-10(15-3)8(2)7-9/h5-7,11H,4H2,1-3H3,(H,13,14)
InChIKeyYXEGXXSEVGYOKL-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.96
Rot. Bonds5

About 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid

2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid (PubChem CID 117035324) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
PubChem CID117035324
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(OC)c(C)c1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-4-11(12(13)14)16-9-5-6-10(15-3)8(2)7-9/h5-7,11H,4H2,1-3H3,(H,13,14)
InChIKeyYXEGXXSEVGYOKL-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
ethyl (4-methoxy-3-methylphenyl)sulfanylformate
CID 117035892
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
4-(2,2-dimethylpropylsulfanyl)-1-methoxy-2-methylbenzene
CID 170743959
2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid
CID 68528848
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
CID 105353057

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid (CID 117035324) is 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid is CCC(Sc1ccc(OC)c(C)c1)C(=O)O.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid?
The InChIKey is YXEGXXSEVGYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-11(12(13)14)16-9-5-6-10(15-3)8(2)7-9/h5-7,11H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid?
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 117035324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).