1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one

C22H30O3S — CID 22154490

IUPAC1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(SCCCCCCCCOc2ccccc2)o1
InChIInChI=1S/C22H30O3S/c1-2-12-20(23)21-15-16-22(25-21)26-18-11-6-4-3-5-10-17-24-19-13-8-7-9-14-19/h7-9,13-16H,2-6,10-12,17-18H2,1H3
InChIKeyGHCUZTHKNFIBTK-UHFFFAOYSA-N
MW374.55 g/mol
LogP6.77
Rot. Bonds14

About 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one

1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one (PubChem CID 22154490) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
PubChem CID22154490
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(SCCCCCCCCOc2ccccc2)o1
InChIInChI=1S/C22H30O3S/c1-2-12-20(23)21-15-16-22(25-21)26-18-11-6-4-3-5-10-17-24-19-13-8-7-9-14-19/h7-9,13-16H,2-6,10-12,17-18H2,1H3
InChIKeyGHCUZTHKNFIBTK-UHFFFAOYSA-N
XLogP6.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid
CID 21488771
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate
CID 54341232
5-[2-(4-methoxyphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63942993
5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941993
pentoxybenzene;undecane
CID 174778179
1-phenoxyhexan-3-one
CID 60797707
5-[2-(3-bromophenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941811
acetic acid;butoxybenzene
CID 162338086
dodecoxybenzene;ethene;hydrate
CID 174804981
9-phenoxynonanoic acid
CID 15887638

Frequently Asked Questions

What is the IUPAC name of 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one?
The IUPAC name of 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one (CID 22154490) is 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one is CCCC(=O)c1ccc(SCCCCCCCCOc2ccccc2)o1.
What is the InChIKey of 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one?
The InChIKey is GHCUZTHKNFIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3S/c1-2-12-20(23)21-15-16-22(25-21)26-18-11-6-4-3-5-10-17-24-19-13-8-7-9-14-19/h7-9,13-16H,2-6,10-12,17-18H2,1H3.
What are the key properties of 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one?
1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one has a molecular weight of 374.55 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one is sourced from PubChem (CID 22154490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).