2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one

C12H22NOS+ — CID 23535035

IUPAC2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCC1)[S+]1CCCC1
InChIInChI=1S/C12H22NOS/c1-12(2,15-9-5-6-10-15)11(14)13-7-3-4-8-13/h3-10H2,1-2H3/q+1
InChIKeyJKPFUTIUIAMNKN-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.80
Rot. Bonds2

About 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one

2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 23535035) has the molecular formula C12H22NOS+ and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one
PubChem CID23535035
Molecular FormulaC12H22NOS+
Molecular Weight228.38 g/mol
Exact Mass228.14
IUPAC Name2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCC1)[S+]1CCCC1
InChIInChI=1S/C12H22NOS/c1-12(2,15-9-5-6-10-15)11(14)13-7-3-4-8-13/h3-10H2,1-2H3/q+1
InChIKeyJKPFUTIUIAMNKN-UHFFFAOYSA-N
XLogP1.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one (CID 23535035) is 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one is CC(C)(C(=O)N1CCCC1)[S+]1CCCC1.
What is the InChIKey of 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one?
The InChIKey is JKPFUTIUIAMNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NOS/c1-12(2,15-9-5-6-10-15)11(14)13-7-3-4-8-13/h3-10H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one?
2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 228.38 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pyrrolidin-1-yl-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 23535035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).