(3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol

C9H18NO3S+ — CID 7071655

IUPAC(3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
SMILESO=S1(=O)C[C@@H]([NH+]2CCCCC2)[C@@H](O)C1
InChIInChI=1S/C9H17NO3S/c11-9-7-14(12,13)6-8(9)10-4-2-1-3-5-10/h8-9,11H,1-7H2/p+1/t8-,9+/m1/s1
InChIKeySNEPMRMWHXCLPC-BDAKNGLRSA-O
MW220.31 g/mol
LogP-1.79
Rot. Bonds1

About (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol

(3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol (PubChem CID 7071655) has the molecular formula C9H18NO3S+ and a molecular weight of 220.31 g/mol. Its IUPAC name is (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
PubChem CID7071655
Molecular FormulaC9H18NO3S+
Molecular Weight220.31 g/mol
Exact Mass220.10
IUPAC Name(3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
SMILESO=S1(=O)C[C@@H]([NH+]2CCCCC2)[C@@H](O)C1
InChIInChI=1S/C9H17NO3S/c11-9-7-14(12,13)6-8(9)10-4-2-1-3-5-10/h8-9,11H,1-7H2/p+1/t8-,9+/m1/s1
InChIKeySNEPMRMWHXCLPC-BDAKNGLRSA-O
XLogP-1.79
TPSA58.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
The IUPAC name of (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol (CID 7071655) is (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol.
What is the SMILES notation for (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
The canonical SMILES for (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol is O=S1(=O)C[C@@H]([NH+]2CCCCC2)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
The InChIKey is SNEPMRMWHXCLPC-BDAKNGLRSA-O. The full InChI is InChI=1S/C9H17NO3S/c11-9-7-14(12,13)6-8(9)10-4-2-1-3-5-10/h8-9,11H,1-7H2/p+1/t8-,9+/m1/s1.
What are the key properties of (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
(3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol has a molecular weight of 220.31 g/mol, XLogP of -1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol is sourced from PubChem (CID 7071655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).