2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid

C16H16O4S — CID 71680534

IUPAC2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
SMILESCc1ccc(C(CC(=O)c2ccco2)SCC(=O)O)cc1
InChIInChI=1S/C16H16O4S/c1-11-4-6-12(7-5-11)15(21-10-16(18)19)9-13(17)14-3-2-8-20-14/h2-8,15H,9-10H2,1H3,(H,18,19)
InChIKeyWOWHXRGTVDNGLZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.72
Rot. Bonds7

About 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid

2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid (PubChem CID 71680534) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
PubChem CID71680534
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
SMILESCc1ccc(C(CC(=O)c2ccco2)SCC(=O)O)cc1
InChIInChI=1S/C16H16O4S/c1-11-4-6-12(7-5-11)15(21-10-16(18)19)9-13(17)14-3-2-8-20-14/h2-8,15H,9-10H2,1H3,(H,18,19)
InChIKeyWOWHXRGTVDNGLZ-UHFFFAOYSA-N
XLogP3.72
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid
CID 4055211
1-(furan-2-yl)-3-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 23824722
(3S)-3-(4-fluorophenyl)-1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)propan-1-one
CID 2147379
(3S)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)-3-(4-hydroxyphenyl)propan-1-one
CID 2354028
(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 1184773
methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate
CID 102294169
1-(furan-2-yl)-2-(2-methylphenyl)sulfanylethanone
CID 60892791
3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 3133583
2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid
CID 46910820
2-[1-(furan-2-yl)ethylsulfanyl]acetic acid
CID 14625064
1-(furan-2-yl)-2-(4-methylphenoxy)ethanone
CID 43413085
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 4077181

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid (CID 71680534) is 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid is Cc1ccc(C(CC(=O)c2ccco2)SCC(=O)O)cc1.
What is the InChIKey of 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid?
The InChIKey is WOWHXRGTVDNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-11-4-6-12(7-5-11)15(21-10-16(18)19)9-13(17)14-3-2-8-20-14/h2-8,15H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid?
2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid has a molecular weight of 304.37 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 71680534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).