1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone

C10H18NOS+ — CID 23535017

IUPAC1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)N1CCCC1
InChIInChI=1S/C10H18NOS/c12-10(11-5-1-2-6-11)9-13-7-3-4-8-13/h1-9H2/q+1
InChIKeyAWKZHOGRCLTSKE-UHFFFAOYSA-N
MW200.33 g/mol
LogP1.02
Rot. Bonds2

About 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone

1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 23535017) has the molecular formula C10H18NOS+ and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID23535017
Molecular FormulaC10H18NOS+
Molecular Weight200.33 g/mol
Exact Mass200.11
IUPAC Name1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)N1CCCC1
InChIInChI=1S/C10H18NOS/c12-10(11-5-1-2-6-11)9-13-7-3-4-8-13/h1-9H2/q+1
InChIKeyAWKZHOGRCLTSKE-UHFFFAOYSA-N
XLogP1.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(Thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride
CID 45266269
3-(3-Oxo-3-pyrrolidin-1-ylpropyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 2167108
3-(Methylsulfanyl)-1-(pyrrolidin-1-yl)propan-1-one
CID 60635073
Pyrrolidin-1-yl-(tetrahydro-thiophen-2-yl)-methanone
CID 44364227
4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
CID 84324723
2-Cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone
CID 2402560
2-Cyclopentylsulfanyl-1-pyrrolidin-1-ylethanone
CID 2402562
2-Cyclopentylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 42895302
(1,3-Dithiolan-2-yl)(pyrrolidin-1-yl)methanone
CID 71344470
(Dimethylsulfonioacetyl)pyrrolidine bromide
CID 129801036
1-[2-(Propylthio)propyl]-2-pyrrolidinone
CID 129806510
1-[2-(Ethylthio)propyl]-2-pyrrolidinone
CID 129807352

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone (CID 23535017) is 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is AWKZHOGRCLTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NOS/c12-10(11-5-1-2-6-11)9-13-7-3-4-8-13/h1-9H2/q+1.
What are the key properties of 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 200.33 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 23535017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).