[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate

C13H22N2O5S2-2 — CID 174890341

IUPAC[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
SMILESO=C(N1CCC(CS(=O)[O-])CC1)N1CCC(CS(=O)[O-])CC1
InChIInChI=1S/C13H24N2O5S2/c16-13(14-5-1-11(2-6-14)9-21(17)18)15-7-3-12(4-8-15)10-22(19)20/h11-12H,1-10H2,(H,17,18)(H,19,20)/p-2
InChIKeyWWDZMCVPTXBOCN-UHFFFAOYSA-L
MW350.46 g/mol
LogP0.29
Rot. Bonds4

About [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate

[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate (PubChem CID 174890341) has the molecular formula C13H22N2O5S2-2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate.

Molecular Properties

Compound Name[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
PubChem CID174890341
Molecular FormulaC13H22N2O5S2-2
Molecular Weight350.46 g/mol
Exact Mass350.10
IUPAC Name[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
SMILESO=C(N1CCC(CS(=O)[O-])CC1)N1CCC(CS(=O)[O-])CC1
InChIInChI=1S/C13H24N2O5S2/c16-13(14-5-1-11(2-6-14)9-21(17)18)15-7-3-12(4-8-15)10-22(19)20/h11-12H,1-10H2,(H,17,18)(H,19,20)/p-2
InChIKeyWWDZMCVPTXBOCN-UHFFFAOYSA-L
XLogP0.29
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(1-carboxyazetidin-3-yl)methanesulfinate
CID 174444201
bis[4-(2-nitroethyl)piperidin-1-yl]methanone
CID 174835884
bis[4-(4-hydroxybutyl)piperidin-1-yl]methanone
CID 151322497
(4-ethylpiperidin-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 14084840
2-[1-(azocane-1-carbonyl)piperidin-4-yl]acetic acid
CID 79608844
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 167480595
[4-(methylaminomethyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79160945
(4-butan-2-ylpiperazin-1-yl)-(4-ethylpiperidin-1-yl)methanone
CID 176984609
[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate
CID 170189748
2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl]propanoic acid
CID 62310904
4-(hydroxymethyl)piperidine-1-carboxylate
CID 18454833
azetidin-1-yl-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]methanone
CID 164775434

Frequently Asked Questions

What is the IUPAC name of [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate?
The IUPAC name of [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate (CID 174890341) is [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate.
What is the SMILES notation for [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate?
The canonical SMILES for [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate is O=C(N1CCC(CS(=O)[O-])CC1)N1CCC(CS(=O)[O-])CC1.
What is the InChIKey of [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate?
The InChIKey is WWDZMCVPTXBOCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H24N2O5S2/c16-13(14-5-1-11(2-6-14)9-21(17)18)15-7-3-12(4-8-15)10-22(19)20/h11-12H,1-10H2,(H,17,18)(H,19,20)/p-2.
What are the key properties of [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate?
[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate has a molecular weight of 350.46 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate is sourced from PubChem (CID 174890341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).