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

C9H18NO3S+ — CID 6982121

IUPAC(3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H]([NH+]2CCCCC2)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-RKDXNWHRSA-O
MW220.31 g/mol
LogP-1.79
Rot. Bonds1

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

(3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol (PubChem CID 6982121) has the molecular formula C9H18NO3S+ and a molecular weight of 220.31 g/mol. Its IUPAC name is (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
PubChem CID6982121
Molecular FormulaC9H18NO3S+
Molecular Weight220.31 g/mol
Exact Mass220.10
IUPAC Name(3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H]([NH+]2CCCCC2)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-RKDXNWHRSA-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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Related Compounds

4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride
CID 44667074
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide chloride
CID 21206260
4-(cyclohexylmethylamino)-1,1-dioxothiolan-3-ol
CID 60665929
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
(3S,4R)-4-(cycloheptylamino)-1,1-dioxothiolan-3-ol
CID 51889318
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
4-(cyclobutylmethylamino)-1,1-dioxothiolan-3-ol
CID 60885296
[(3R,4R)-4-morpholin-4-ium-4-yl-1,1-dioxothiolan-3-yl] N-phenylcarbamate
CID 7291167

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
The IUPAC name of (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol (CID 6982121) is (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol.
What is the SMILES notation for (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
The canonical SMILES for (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H]([NH+]2CCCCC2)C1.
What is the InChIKey of (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
The InChIKey is SNEPMRMWHXCLPC-RKDXNWHRSA-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 (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol?
(3S,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 (3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol is sourced from PubChem (CID 6982121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).