2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid

C14H18O4S — CID 82365864

IUPAC2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)C(C)(C)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H18O4S/c1-4-18-13(17)14(2,3)19-11-7-5-10(6-8-11)9-12(15)16/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyFUESBVPNQSXLDF-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid

2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid (PubChem CID 82365864) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
PubChem CID82365864
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)C(C)(C)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H18O4S/c1-4-18-13(17)14(2,3)19-11-7-5-10(6-8-11)9-12(15)16/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyFUESBVPNQSXLDF-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
ethyl 2-methyl-2-(1H-pyrrol-3-ylsulfanyl)propanoate
CID 116853901
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate
CID 82178685
ethyl 2-methyl-2-(2-methyl-3-oxobutan-2-yl)sulfanylpropanoate
CID 15650163
ethyl carbamate;2-phenylacetic acid
CID 153376104
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
ethyl 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
CID 3055451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid (CID 82365864) is 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid is CCOC(=O)C(C)(C)Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid?
The InChIKey is FUESBVPNQSXLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-18-13(17)14(2,3)19-11-7-5-10(6-8-11)9-12(15)16/h5-8H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid?
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 82365864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).