3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate

C22H20O6S — CID 177308300

IUPAC3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
SMILESCC=CC(=O)OCCCOC(=O)COc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C22H20O6S/c1-2-6-20(23)26-11-5-12-27-21(24)14-28-15-9-10-17-19(13-15)29-18-8-4-3-7-16(18)22(17)25/h2-4,6-10,13H,5,11-12,14H2,1H3
InChIKeyOYESHAQNCZWIGG-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.85
Rot. Bonds8

About 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate

3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate (PubChem CID 177308300) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate.

Molecular Properties

Compound Name3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
PubChem CID177308300
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
SMILESCC=CC(=O)OCCCOC(=O)COc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C22H20O6S/c1-2-6-20(23)26-11-5-12-27-21(24)14-28-15-9-10-17-19(13-15)29-18-8-4-3-7-16(18)22(17)25/h2-4,6-10,13H,5,11-12,14H2,1H3
InChIKeyOYESHAQNCZWIGG-UHFFFAOYSA-N
XLogP3.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308266
3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308269
CID 174036817
CID 174036817
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
[2-methyl-5-[3-oxo-4-(9-oxothioxanthen-3-yl)oxybutan-2-yl]oxypentan-2-yl] 2-(9-oxothioxanthen-3-yl)oxyacetate
CID 167049907
sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
CID 87090572
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308292
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate?
The IUPAC name of 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate (CID 177308300) is 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate.
What is the SMILES notation for 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate?
The canonical SMILES for 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate is CC=CC(=O)OCCCOC(=O)COc1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate?
The InChIKey is OYESHAQNCZWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c1-2-6-20(23)26-11-5-12-27-21(24)14-28-15-9-10-17-19(13-15)29-18-8-4-3-7-16(18)22(17)25/h2-4,6-10,13H,5,11-12,14H2,1H3.
What are the key properties of 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate?
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate has a molecular weight of 412.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate is sourced from PubChem (CID 177308300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).