4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride

C12H24Cl2N2O6S2 — CID 44667074

IUPAC4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride
SMILESO=S1(=O)CC(O)C([NH+]2CC[NH+](C3CS(=O)(=O)CC3O)CC2)C1.[Cl-].[Cl-]
InChIInChI=1S/C12H22N2O6S2.2ClH/c15-11-7-21(17,18)5-9(11)13-1-2-14(4-3-13)10-6-22(19,20)8-12(10)16;;/h9-12,15-16H,1-8H2;2*1H
InChIKeyMSAHWYYGOBGVAC-UHFFFAOYSA-N
MW427.37 g/mol
LogP-11.91
Rot. Bonds2

About 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride

4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride (PubChem CID 44667074) has the molecular formula C12H24Cl2N2O6S2 and a molecular weight of 427.37 g/mol. Its IUPAC name is 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride.

Molecular Properties

Compound Name4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride
PubChem CID44667074
Molecular FormulaC12H24Cl2N2O6S2
Molecular Weight427.37 g/mol
Exact Mass426.05
IUPAC Name4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride
SMILESO=S1(=O)CC(O)C([NH+]2CC[NH+](C3CS(=O)(=O)CC3O)CC2)C1.[Cl-].[Cl-]
InChIInChI=1S/C12H22N2O6S2.2ClH/c15-11-7-21(17,18)5-9(11)13-1-2-14(4-3-13)10-6-22(19,20)8-12(10)16;;/h9-12,15-16H,1-8H2;2*1H
InChIKeyMSAHWYYGOBGVAC-UHFFFAOYSA-N
XLogP-11.91
TPSA117.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 5-11.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1,1-dioxo-4-piperidin-1-ium-1-ylthiolan-3-ol
CID 6982121
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-methylazanium
CID 7059078
(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
CID 6357828
(3S,4S)-4-[(S)-methylsulfinyl]-1,1-dioxothiolan-3-ol
CID 124931899
(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
CID 7102151
(3R,4R)-4-methylsulfonyl-1,1-dioxothiolan-3-ol
CID 2317794
4-nitro-1,1-dioxothiolan-3-ol
CID 4128839
4-hydroxy-1,1-dioxothiolane-3-sulfonyl chloride
CID 4914839
4-hydroxy-1,1-dioxothiolane-3-carbothioamide
CID 65417476

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride?
The IUPAC name of 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride (CID 44667074) is 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride.
What is the SMILES notation for 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride?
The canonical SMILES for 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride is O=S1(=O)CC(O)C([NH+]2CC[NH+](C3CS(=O)(=O)CC3O)CC2)C1.[Cl-].[Cl-].
What is the InChIKey of 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride?
The InChIKey is MSAHWYYGOBGVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S2.2ClH/c15-11-7-21(17,18)5-9(11)13-1-2-14(4-3-13)10-6-22(19,20)8-12(10)16;;/h9-12,15-16H,1-8H2;2*1H.
What are the key properties of 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride?
4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride has a molecular weight of 427.37 g/mol, XLogP of -11.91, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazine-1,4-diium-1-yl]-1,1-dioxothiolan-3-ol dichloride is sourced from PubChem (CID 44667074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).