1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one

C22H38O2S — CID 154220772

IUPAC1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one
SMILESCCCCCCCCCC(CCC)Sc1occc1C(=O)CCCC
InChIInChI=1S/C22H38O2S/c1-4-7-9-10-11-12-13-15-19(14-6-3)25-22-20(17-18-24-22)21(23)16-8-5-2/h17-19H,4-16H2,1-3H3
InChIKeyBSFGUSDCUYLMCQ-UHFFFAOYSA-N
MW366.61 g/mol
LogP8.05
Rot. Bonds16

About 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one

1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one (PubChem CID 154220772) has the molecular formula C22H38O2S and a molecular weight of 366.61 g/mol. Its IUPAC name is 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one
PubChem CID154220772
Molecular FormulaC22H38O2S
Molecular Weight366.61 g/mol
Exact Mass366.26
IUPAC Name1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one
SMILESCCCCCCCCCC(CCC)Sc1occc1C(=O)CCCC
InChIInChI=1S/C22H38O2S/c1-4-7-9-10-11-12-13-15-19(14-6-3)25-22-20(17-18-24-22)21(23)16-8-5-2/h17-19H,4-16H2,1-3H3
InChIKeyBSFGUSDCUYLMCQ-UHFFFAOYSA-N
XLogP8.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylfuran-3-yl)tridecan-1-one
CID 104789237
1-(2-bromofuran-3-yl)decan-1-one
CID 106856594
1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone
CID 154231282
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(3-methylfuran-2-yl)decan-1-one
CID 104799396
furan-2,3-dicarboxylic acid;octane-1,1-diamine
CID 175955754
furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol
CID 175572575
S-triacontan-13-yl propanethioate
CID 57225678
S-pentadecan-7-yl ethanethioate
CID 171608325
1-(furan-2-yl)undecan-1-one
CID 15721327
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793

Frequently Asked Questions

What is the IUPAC name of 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one?
The IUPAC name of 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one (CID 154220772) is 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one.
What is the SMILES notation for 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one?
The canonical SMILES for 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one is CCCCCCCCCC(CCC)Sc1occc1C(=O)CCCC.
What is the InChIKey of 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one?
The InChIKey is BSFGUSDCUYLMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2S/c1-4-7-9-10-11-12-13-15-19(14-6-3)25-22-20(17-18-24-22)21(23)16-8-5-2/h17-19H,4-16H2,1-3H3.
What are the key properties of 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one?
1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one has a molecular weight of 366.61 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tridecan-4-ylsulfanylfuran-3-yl)pentan-1-one is sourced from PubChem (CID 154220772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).