1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone

C10H18NO2S+ — CID 23535002

IUPAC1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)N1CCC(O)C1
InChIInChI=1S/C10H18NO2S/c12-9-3-4-11(7-9)10(13)8-14-5-1-2-6-14/h9,12H,1-8H2/q+1
InChIKeyVDTFQUBHMJEAIE-UHFFFAOYSA-N
MW216.33 g/mol
LogP-0.01
Rot. Bonds2

About 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone

1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 23535002) has the molecular formula C10H18NO2S+ and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID23535002
Molecular FormulaC10H18NO2S+
Molecular Weight216.33 g/mol
Exact Mass216.11
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)N1CCC(O)C1
InChIInChI=1S/C10H18NO2S/c12-9-3-4-11(7-9)10(13)8-14-5-1-2-6-14/h9,12H,1-8H2/q+1
InChIKeyVDTFQUBHMJEAIE-UHFFFAOYSA-N
XLogP-0.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

rac-1-((3R,4S)-3,4-dihydroxypyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
CID 79404216
2-Hydroxy-4-(methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
CID 165677813
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 109886784
1-[3-Hydroxy-4-[2-hydroxy-4-(2-oxopyrrolidin-1-yl)butyl]sulfanylbutyl]pyrrolidin-2-one
CID 53758615
S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate
CID 129013069
1-(2-Hydroxyethyl)pyrrolidin-2-one;thiolane
CID 156497227
2-Butyl-3-(2,3-dihydroxypropyl)-1,3-thiazolidin-4-one
CID 3738981
2-butyl-3-[(2S)-2,3-dihydroxypropyl]-1,3-thiazolidin-4-one
CID 23850187
2-Tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62916209
1-(3-Hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
CID 62916550
2-[3-(3-Hydroxypyrrolidin-1-yl)-3-oxopropyl]sulfanylacetamide
CID 62916765
1-(3-Hydroxypyrrolidin-1-yl)-3-methylsulfanylpropan-1-one
CID 62917592

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone (CID 23535002) is 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is VDTFQUBHMJEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO2S/c12-9-3-4-11(7-9)10(13)8-14-5-1-2-6-14/h9,12H,1-8H2/q+1.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone?
1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 216.33 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 23535002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).