O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate

C19H32O4S — CID 86748445

IUPACO-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate
SMILESCCCCCCCCCCCCC(OC(C)=S)C1=CC(=O)OC1O
InChIInChI=1S/C19H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-17(22-15(2)24)16-14-18(20)23-19(16)21/h14,17,19,21H,3-13H2,1-2H3
InChIKeyAJMSJVJPHNGRGZ-UHFFFAOYSA-N
MW356.53 g/mol
LogP4.83
Rot. Bonds13

About O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate

O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate (PubChem CID 86748445) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate.

Molecular Properties

Compound NameO-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate
PubChem CID86748445
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC NameO-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate
SMILESCCCCCCCCCCCCC(OC(C)=S)C1=CC(=O)OC1O
InChIInChI=1S/C19H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-17(22-15(2)24)16-14-18(20)23-19(16)21/h14,17,19,21H,3-13H2,1-2H3
InChIKeyAJMSJVJPHNGRGZ-UHFFFAOYSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
CID 67919886
methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
CID 70364711
[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
CID 19885931
2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
CID 19909496
[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
CID 54173958
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
CID 15723414
N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
CID 67781513
(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one
CID 163115213
[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-(2-methoxyethoxymethoxy)ethyl] acetate
CID 19885960
3-hexadeca-7,10-dienyl-2-hydroxy-2H-furan-5-one
CID 54276647
1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate
CID 67657932

Frequently Asked Questions

What is the IUPAC name of O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate?
The IUPAC name of O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate (CID 86748445) is O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate.
What is the SMILES notation for O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate?
The canonical SMILES for O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate is CCCCCCCCCCCCC(OC(C)=S)C1=CC(=O)OC1O.
What is the InChIKey of O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate?
The InChIKey is AJMSJVJPHNGRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-17(22-15(2)24)16-14-18(20)23-19(16)21/h14,17,19,21H,3-13H2,1-2H3.
What are the key properties of O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate?
O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate has a molecular weight of 356.53 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate is sourced from PubChem (CID 86748445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).