2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid

C12H16O3S — CID 114994834

IUPAC2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
SMILESCCSC(C)(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C12H16O3S/c1-4-16-12(2,11(13)14)9-6-5-7-10(8-9)15-3/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyRZNSURAKPXTVAK-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.75
Rot. Bonds5

About 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid

2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid (PubChem CID 114994834) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
PubChem CID114994834
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
SMILESCCSC(C)(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C12H16O3S/c1-4-16-12(2,11(13)14)9-6-5-7-10(8-9)15-3/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyRZNSURAKPXTVAK-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
2-ethyl-2-(3-methoxyphenyl)propanedioic acid
CID 165450739
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
CID 170564927
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid
CID 12917672
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749
2-[acetyl(propyl)amino]-2-(3-methoxyphenyl)propanoic acid
CID 63701649

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid (CID 114994834) is 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid is CCSC(C)(C(=O)O)c1cccc(OC)c1.
What is the InChIKey of 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid?
The InChIKey is RZNSURAKPXTVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-16-12(2,11(13)14)9-6-5-7-10(8-9)15-3/h5-8H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid?
2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 114994834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).