phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate

C18H16O4S2 — CID 139498418

IUPACphenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)Oc1ccccc1)Oc1cc#ccc1
InChIInChI=1S/C18H16O4S2/c19-17(21-15-7-3-1-4-8-15)11-13-23-24-14-12-18(20)22-16-9-5-2-6-10-16/h1,3-5,7-10H,11-14H2
InChIKeyWUVRHTHFELGBQY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.96
Rot. Bonds9

About phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate

phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate (PubChem CID 139498418) has the molecular formula C18H16O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate.

Molecular Properties

Compound Namephenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate
PubChem CID139498418
Molecular FormulaC18H16O4S2
Molecular Weight360.46 g/mol
Exact Mass360.05
IUPAC Namephenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)Oc1ccccc1)Oc1cc#ccc1
InChIInChI=1S/C18H16O4S2/c19-17(21-15-7-3-1-4-8-15)11-13-23-24-14-12-18(20)22-16-9-5-2-6-10-16/h1,3-5,7-10H,11-14H2
InChIKeyWUVRHTHFELGBQY-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate
CID 160907469
diphenyl nonanedioate
CID 18428919
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
phenyl butanoate
CID 20354
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
phenyl 4-fluorobutanoate
CID 58272686
CID 70464798
CID 70464798

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate?
The IUPAC name of phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate (CID 139498418) is phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate.
What is the SMILES notation for phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate?
The canonical SMILES for phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate is O=C(CCSSCCC(=O)Oc1ccccc1)Oc1cc#ccc1.
What is the InChIKey of phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate?
The InChIKey is WUVRHTHFELGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S2/c19-17(21-15-7-3-1-4-8-15)11-13-23-24-14-12-18(20)22-16-9-5-2-6-10-16/h1,3-5,7-10H,11-14H2.
What are the key properties of phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate?
phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate has a molecular weight of 360.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate is sourced from PubChem (CID 139498418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).