2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate

C18H17NO5S — CID 2313974

IUPAC2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCN(C)CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO5S/c1-19(2)9-10-24-18(21)12-7-8-14-16(11-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-8,11H,9-10H2,1-2H3
InChIKeyKNNMZOBVOOOAPA-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.78
Rot. Bonds4

About 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate

2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2313974) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2313974
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCN(C)CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO5S/c1-19(2)9-10-24-18(21)12-7-8-14-16(11-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-8,11H,9-10H2,1-2H3
InChIKeyKNNMZOBVOOOAPA-UHFFFAOYSA-N
XLogP1.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 2313974) is 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate is CN(C)CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is KNNMZOBVOOOAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-19(2)9-10-24-18(21)12-7-8-14-16(11-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate?
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2313974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).