3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate

C22H20O6S — CID 177308269

IUPAC3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate
SMILESCC=CC(=O)OCCCOC(=O)COc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C22H20O6S/c1-2-7-19(23)26-12-6-13-27-20(24)14-28-17-10-5-9-16-21(25)15-8-3-4-11-18(15)29-22(16)17/h2-5,7-11H,6,12-14H2,1H3
InChIKeyVSDSEUVBSWFLMV-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.85
Rot. Bonds8

About 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate

3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate (PubChem CID 177308269) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate.

Molecular Properties

Compound Name3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate
PubChem CID177308269
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate
SMILESCC=CC(=O)OCCCOC(=O)COc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C22H20O6S/c1-2-7-19(23)26-12-6-13-27-20(24)14-28-17-10-5-9-16-21(25)15-8-3-4-11-18(15)29-22(16)17/h2-5,7-11H,6,12-14H2,1H3
InChIKeyVSDSEUVBSWFLMV-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-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
CID 177308252
(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
CID 167351185
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
4-aminothioxanthen-9-one
CID 14929523
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
9-oxothioxanthene-4-sulfinic acid
CID 66606857

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate?
The IUPAC name of 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate (CID 177308269) is 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate.
What is the SMILES notation for 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate?
The canonical SMILES for 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate is CC=CC(=O)OCCCOC(=O)COc1cccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate?
The InChIKey is VSDSEUVBSWFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c1-2-7-19(23)26-12-6-13-27-20(24)14-28-17-10-5-9-16-21(25)15-8-3-4-11-18(15)29-22(16)17/h2-5,7-11H,6,12-14H2,1H3.
What are the key properties of 3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate?
3-[2-(9-oxothioxanthen-4-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-4-yl)oxyacetyl]oxypropyl but-2-enoate is sourced from PubChem (CID 177308269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).