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

C15H14O5S — CID 46910822

IUPAC2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(O)cc1)c1ccco1
InChIInChI=1S/C15H14O5S/c16-11-5-3-10(4-6-11)12(17)8-14(21-9-15(18)19)13-2-1-7-20-13/h1-7,14,16H,8-9H2,(H,18,19)
InChIKeyVALRFEPXHQEGTB-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.12
Rot. Bonds7

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

2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid (PubChem CID 46910822) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid
PubChem CID46910822
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(O)cc1)c1ccco1
InChIInChI=1S/C15H14O5S/c16-11-5-3-10(4-6-11)12(17)8-14(21-9-15(18)19)13-2-1-7-20-13/h1-7,14,16H,8-9H2,(H,18,19)
InChIKeyVALRFEPXHQEGTB-UHFFFAOYSA-N
XLogP3.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid
CID 46910820
2-[1-(furan-2-yl)ethylsulfanyl]acetic acid
CID 14625064
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 4077181
2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
CID 71680534
2-(furan-2-yl)-4-oxo-4-phenylbutanoic acid
CID 12615241
(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid
CID 7024586
(3R)-3-amino-3-(furan-2-yl)propanoic acid;hydrochloride
CID 155903198
(3S)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)-3-(4-hydroxyphenyl)propan-1-one
CID 2354028
(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344
methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate
CID 134919706
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498
4-(furan-2-yl)-4-prop-2-enylsulfanylbutan-2-one
CID 25186820

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid (CID 46910822) is 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid is O=C(O)CSC(CC(=O)c1ccc(O)cc1)c1ccco1.
What is the InChIKey of 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid?
The InChIKey is VALRFEPXHQEGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c16-11-5-3-10(4-6-11)12(17)8-14(21-9-15(18)19)13-2-1-7-20-13/h1-7,14,16H,8-9H2,(H,18,19).
What are the key properties of 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid?
2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid has a molecular weight of 306.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 46910822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).