(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine

C20H23NS — CID 6604302

IUPAC(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
SMILESCN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3/t15-/m0/s1
InChIKeyMJFJKKXQDNNUJF-HNNXBMFYSA-N
MW309.48 g/mol
LogP5.01
Rot. Bonds2

About (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine

(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine (PubChem CID 6604302) has the molecular formula C20H23NS and a molecular weight of 309.48 g/mol. Its IUPAC name is (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
PubChem CID6604302
Molecular FormulaC20H23NS
Molecular Weight309.48 g/mol
Exact Mass309.16
IUPAC Name(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
SMILESCN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3/t15-/m0/s1
InChIKeyMJFJKKXQDNNUJF-HNNXBMFYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine?
The IUPAC name of (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine (CID 6604302) is (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine is CN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1.
What is the InChIKey of (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine?
The InChIKey is MJFJKKXQDNNUJF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine?
(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine has a molecular weight of 309.48 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine is sourced from PubChem (CID 6604302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).