3-(9-oxothioxanthen-2-yl)oxypropanoic acid

C16H12O4S — CID 67352192

IUPAC3-(9-oxothioxanthen-2-yl)oxypropanoic acid
SMILESO=C(O)CCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C16H12O4S/c17-15(18)7-8-20-10-5-6-14-12(9-10)16(19)11-3-1-2-4-13(11)21-14/h1-6,9H,7-8H2,(H,17,18)
InChIKeyOPQCCJXTUFVZBR-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.27
Rot. Bonds4

About 3-(9-oxothioxanthen-2-yl)oxypropanoic acid

3-(9-oxothioxanthen-2-yl)oxypropanoic acid (PubChem CID 67352192) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(9-oxothioxanthen-2-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(9-oxothioxanthen-2-yl)oxypropanoic acid
PubChem CID67352192
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Name3-(9-oxothioxanthen-2-yl)oxypropanoic acid
SMILESO=C(O)CCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C16H12O4S/c17-15(18)7-8-20-10-5-6-14-12(9-10)16(19)11-3-1-2-4-13(11)21-14/h1-6,9H,7-8H2,(H,17,18)
InChIKeyOPQCCJXTUFVZBR-UHFFFAOYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-ethoxythioxanthen-9-one
CID 14150410
CID 174036817
CID 174036817
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
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
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one
CID 134485214

Frequently Asked Questions

What is the IUPAC name of 3-(9-oxothioxanthen-2-yl)oxypropanoic acid?
The IUPAC name of 3-(9-oxothioxanthen-2-yl)oxypropanoic acid (CID 67352192) is 3-(9-oxothioxanthen-2-yl)oxypropanoic acid.
What is the SMILES notation for 3-(9-oxothioxanthen-2-yl)oxypropanoic acid?
The canonical SMILES for 3-(9-oxothioxanthen-2-yl)oxypropanoic acid is O=C(O)CCOc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 3-(9-oxothioxanthen-2-yl)oxypropanoic acid?
The InChIKey is OPQCCJXTUFVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-15(18)7-8-20-10-5-6-14-12(9-10)16(19)11-3-1-2-4-13(11)21-14/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of 3-(9-oxothioxanthen-2-yl)oxypropanoic acid?
3-(9-oxothioxanthen-2-yl)oxypropanoic acid has a molecular weight of 300.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-oxothioxanthen-2-yl)oxypropanoic acid is sourced from PubChem (CID 67352192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).