3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one

C21H21NO4S — CID 7689733

IUPAC3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c1-13-6-5-7-14(2)22(13)21(24)15-10-11-17-19(12-15)27(25,26)18-9-4-3-8-16(18)20(17)23/h3-4,8-14H,5-7H2,1-2H3/t13-,14+
InChIKeyZEBBNOORNYBZGZ-OKILXGFUSA-N
MW383.47 g/mol
LogP3.47
Rot. Bonds1

About 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one

3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one (PubChem CID 7689733) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
PubChem CID7689733
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c1-13-6-5-7-14(2)22(13)21(24)15-10-11-17-19(12-15)27(25,26)18-9-4-3-8-16(18)20(17)23/h3-4,8-14H,5-7H2,1-2H3/t13-,14+
InChIKeyZEBBNOORNYBZGZ-OKILXGFUSA-N
XLogP3.47
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one (CID 7689733) is 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one is C[C@@H]1CCC[C@H](C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one?
The InChIKey is ZEBBNOORNYBZGZ-OKILXGFUSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-6-5-7-14(2)22(13)21(24)15-10-11-17-19(12-15)27(25,26)18-9-4-3-8-16(18)20(17)23/h3-4,8-14H,5-7H2,1-2H3/t13-,14+.
What are the key properties of 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one?
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one has a molecular weight of 383.47 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 7689733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).