1-methyl-3-(thiolan-1-ium-1-yl)indole

C13H16NS+ — CID 58995914

IUPAC1-methyl-3-(thiolan-1-ium-1-yl)indole
SMILESCn1cc([S+]2CCCC2)c2ccccc21
InChIInChI=1S/C13H16NS/c1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/q+1
InChIKeyXFLDWYFMDWBMLB-UHFFFAOYSA-N
MW218.35 g/mol
LogP2.95
Rot. Bonds1

About 1-methyl-3-(thiolan-1-ium-1-yl)indole

1-methyl-3-(thiolan-1-ium-1-yl)indole (PubChem CID 58995914) has the molecular formula C13H16NS+ and a molecular weight of 218.35 g/mol. Its IUPAC name is 1-methyl-3-(thiolan-1-ium-1-yl)indole.

Molecular Properties

Compound Name1-methyl-3-(thiolan-1-ium-1-yl)indole
PubChem CID58995914
Molecular FormulaC13H16NS+
Molecular Weight218.35 g/mol
Exact Mass218.10
IUPAC Name1-methyl-3-(thiolan-1-ium-1-yl)indole
SMILESCn1cc([S+]2CCCC2)c2ccccc21
InChIInChI=1S/C13H16NS/c1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/q+1
InChIKeyXFLDWYFMDWBMLB-UHFFFAOYSA-N
XLogP2.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 52.95
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 1-methyl-3-(thiolan-1-ium-1-yl)indole?
The IUPAC name of 1-methyl-3-(thiolan-1-ium-1-yl)indole (CID 58995914) is 1-methyl-3-(thiolan-1-ium-1-yl)indole.
What is the SMILES notation for 1-methyl-3-(thiolan-1-ium-1-yl)indole?
The canonical SMILES for 1-methyl-3-(thiolan-1-ium-1-yl)indole is Cn1cc([S+]2CCCC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-(thiolan-1-ium-1-yl)indole?
The InChIKey is XFLDWYFMDWBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NS/c1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/q+1.
What are the key properties of 1-methyl-3-(thiolan-1-ium-1-yl)indole?
1-methyl-3-(thiolan-1-ium-1-yl)indole has a molecular weight of 218.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(thiolan-1-ium-1-yl)indole is sourced from PubChem (CID 58995914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).