1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one

C16H18O3S — CID 2998990

IUPAC1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(CC(=O)c2ccco2)SCCO)cc1
InChIInChI=1S/C16H18O3S/c1-12-4-6-13(7-5-12)16(20-10-8-17)11-14(18)15-3-2-9-19-15/h2-7,9,16-17H,8,10-11H2,1H3
InChIKeyPIRIGGVEFQHHDW-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.63
Rot. Bonds7

About 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one

1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one (PubChem CID 2998990) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one
PubChem CID2998990
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(CC(=O)c2ccco2)SCCO)cc1
InChIInChI=1S/C16H18O3S/c1-12-4-6-13(7-5-12)16(20-10-8-17)11-14(18)15-3-2-9-19-15/h2-7,9,16-17H,8,10-11H2,1H3
InChIKeyPIRIGGVEFQHHDW-UHFFFAOYSA-N
XLogP3.63
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoic acid, 4-(5-formyl-2-furanyl)-, ethyl ester
CID 608139
4-(5-Formyl-2-furyl)benzoic acid
CID 612279
5-(4-Methylphenyl)-2-furaldehyde
CID 960137
5-Phenyl-2-furaldehyde
CID 2769420
4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid
CID 690681
Methanone, 2-furanylphenyl-
CID 137679
Propyl 4-(5-formyl-2-furyl)benzoate
CID 1714230
2-[3-(Furan-2-yl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 2906550
3-(4-Fluorophenyl)-1-(2-furyl)-3-(2-hydroxyethylthio)propan-1-one
CID 2999635
1-(Furan-2-yl)-2-hydroxy-2-(4-methylphenyl)ethanone
CID 3419660
Furprofen
CID 162201
(E)-1-(furan-2-yl)-3-[4-(thiiran-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 162671892

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one (CID 2998990) is 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one is Cc1ccc(C(CC(=O)c2ccco2)SCCO)cc1.
What is the InChIKey of 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one?
The InChIKey is PIRIGGVEFQHHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12-4-6-13(7-5-12)16(20-10-8-17)11-14(18)15-3-2-9-19-15/h2-7,9,16-17H,8,10-11H2,1H3.
What are the key properties of 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one?
1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one has a molecular weight of 290.38 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 2998990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).