(2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol

C20H24NOS+ — CID 78225870

IUPAC(2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol
SMILESO[C@@H](CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1
InChIInChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/p+1/t15-/m0/s1
InChIKeySJCVUEZFZDNDKT-HNNXBMFYSA-O
MW326.49 g/mol
LogP2.71
Rot. Bonds4

About (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol

(2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol (PubChem CID 78225870) has the molecular formula C20H24NOS+ and a molecular weight of 326.49 g/mol. Its IUPAC name is (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol
PubChem CID78225870
Molecular FormulaC20H24NOS+
Molecular Weight326.49 g/mol
Exact Mass326.16
IUPAC Name(2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol
SMILESO[C@@H](CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1
InChIInChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/p+1/t15-/m0/s1
InChIKeySJCVUEZFZDNDKT-HNNXBMFYSA-O
XLogP2.71
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol?
The IUPAC name of (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol (CID 78225870) is (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol?
The canonical SMILES for (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol is O[C@@H](CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1.
What is the InChIKey of (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol?
The InChIKey is SJCVUEZFZDNDKT-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/p+1/t15-/m0/s1.
What are the key properties of (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol?
(2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol has a molecular weight of 326.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrrolidin-1-ium-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol is sourced from PubChem (CID 78225870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).