2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid

C16H22O4S — CID 19981878

IUPAC2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid
SMILESCCOC(=O)C(SC(CC)C(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H22O4S/c1-5-13(15(17)18)21-14(16(19)20-6-2)12-8-7-10(3)11(4)9-12/h7-9,13-14H,5-6H2,1-4H3,(H,17,18)
InChIKeyWNXFDAOZRZNISZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.50
Rot. Bonds7

About 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid

2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 19981878) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid
PubChem CID19981878
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid
SMILESCCOC(=O)C(SC(CC)C(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H22O4S/c1-5-13(15(17)18)21-14(16(19)20-6-2)12-8-7-10(3)11(4)9-12/h7-9,13-14H,5-6H2,1-4H3,(H,17,18)
InChIKeyWNXFDAOZRZNISZ-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
CID 57237748
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid
CID 70344035
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol
CID 65188522
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid (CID 19981878) is 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid is CCOC(=O)C(SC(CC)C(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is WNXFDAOZRZNISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-5-13(15(17)18)21-14(16(19)20-6-2)12-8-7-10(3)11(4)9-12/h7-9,13-14H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid?
2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 19981878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).