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

C18H17ClNO5S- — CID 53351147

IUPAC2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
SMILESCN(C)CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C18H17NO5S.ClH/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;1H/p-1
InChIKeyOGGYXVACCXEFOE-UHFFFAOYSA-M
MW394.86 g/mol
LogP-1.21
Rot. Bonds4

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

2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride (PubChem CID 53351147) has the molecular formula C18H17ClNO5S- and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
PubChem CID53351147
Molecular FormulaC18H17ClNO5S-
Molecular Weight394.86 g/mol
Exact Mass394.05
IUPAC Name2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
SMILESCN(C)CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C18H17NO5S.ClH/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;1H/p-1
InChIKeyOGGYXVACCXEFOE-UHFFFAOYSA-M
XLogP-1.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate
CID 51115538
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 2447972
N-(3-amino-2,2-dimethylpropyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide;hydrochloride
CID 119653832
(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2527730
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride?
The IUPAC name of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride (CID 53351147) is 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride?
The canonical SMILES for 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride is CN(C)CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride?
The InChIKey is OGGYXVACCXEFOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17NO5S.ClH/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;1H/p-1.
What are the key properties of 2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride?
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride has a molecular weight of 394.86 g/mol, XLogP of -1.21, 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 chloride is sourced from PubChem (CID 53351147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).