(9-oxothioxanthen-2-yl) 2-bromoacetate

C15H9BrO3S — CID 118069117

IUPAC(9-oxothioxanthen-2-yl) 2-bromoacetate
SMILESO=C(CBr)Oc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C15H9BrO3S/c16-8-14(17)19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2
InChIKeyGAWGXNRYJNZSGC-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.71
Rot. Bonds2

About (9-oxothioxanthen-2-yl) 2-bromoacetate

(9-oxothioxanthen-2-yl) 2-bromoacetate (PubChem CID 118069117) has the molecular formula C15H9BrO3S and a molecular weight of 349.21 g/mol. Its IUPAC name is (9-oxothioxanthen-2-yl) 2-bromoacetate.

Molecular Properties

Compound Name(9-oxothioxanthen-2-yl) 2-bromoacetate
PubChem CID118069117
Molecular FormulaC15H9BrO3S
Molecular Weight349.21 g/mol
Exact Mass347.95
IUPAC Name(9-oxothioxanthen-2-yl) 2-bromoacetate
SMILESO=C(CBr)Oc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C15H9BrO3S/c16-8-14(17)19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2
InChIKeyGAWGXNRYJNZSGC-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-ethoxythioxanthen-9-one
CID 14150410
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
(9-oxothioxanthen-3-yl) acetate
CID 147267913
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
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-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697
CID 174036817
CID 174036817

Frequently Asked Questions

What is the IUPAC name of (9-oxothioxanthen-2-yl) 2-bromoacetate?
The IUPAC name of (9-oxothioxanthen-2-yl) 2-bromoacetate (CID 118069117) is (9-oxothioxanthen-2-yl) 2-bromoacetate.
What is the SMILES notation for (9-oxothioxanthen-2-yl) 2-bromoacetate?
The canonical SMILES for (9-oxothioxanthen-2-yl) 2-bromoacetate is O=C(CBr)Oc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of (9-oxothioxanthen-2-yl) 2-bromoacetate?
The InChIKey is GAWGXNRYJNZSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO3S/c16-8-14(17)19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2.
What are the key properties of (9-oxothioxanthen-2-yl) 2-bromoacetate?
(9-oxothioxanthen-2-yl) 2-bromoacetate has a molecular weight of 349.21 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxothioxanthen-2-yl) 2-bromoacetate is sourced from PubChem (CID 118069117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).