5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate

C21H20O4S — CID 177308271

IUPAC5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCOc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H20O4S/c1-3-19(22)25-14(2)8-7-13-24-16-10-6-12-18-20(16)21(23)15-9-4-5-11-17(15)26-18/h3-6,9-12,14H,1,7-8,13H2,2H3
InChIKeyLPWJONKPPWQXLP-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.69
Rot. Bonds7

About 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate

5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate (PubChem CID 177308271) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate.

Molecular Properties

Compound Name5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
PubChem CID177308271
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCOc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H20O4S/c1-3-19(22)25-14(2)8-7-13-24-16-10-6-12-18-20(16)21(23)15-9-4-5-11-17(15)26-18/h3-6,9-12,14H,1,7-8,13H2,2H3
InChIKeyLPWJONKPPWQXLP-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
CID 177308252
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308292
5-(9-oxothioxanthen-2-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308258
3-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308266
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604
sodium (9-oxothioxanthen-1-yl) carbonate
CID 70572982
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
CID 58325531
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate
CID 89094259
5-methylhexan-2-yl prop-2-enoate
CID 151222941
phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141341856

Frequently Asked Questions

What is the IUPAC name of 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate?
The IUPAC name of 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate (CID 177308271) is 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate.
What is the SMILES notation for 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate?
The canonical SMILES for 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCCOc1cccc2sc3ccccc3c(=O)c12.
What is the InChIKey of 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate?
The InChIKey is LPWJONKPPWQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-3-19(22)25-14(2)8-7-13-24-16-10-6-12-18-20(16)21(23)15-9-4-5-11-17(15)26-18/h3-6,9-12,14H,1,7-8,13H2,2H3.
What are the key properties of 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate?
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate has a molecular weight of 368.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate is sourced from PubChem (CID 177308271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).