1-cyclopenta-1,4-dien-1-ylthiolan-1-ium

C9H13S+ — CID 88581533

IUPAC1-cyclopenta-1,4-dien-1-ylthiolan-1-ium
SMILESC1=CC([S+]2CCCC2)=CC1
InChIInChI=1S/C9H13S/c1-2-6-9(5-1)10-7-3-4-8-10/h1,5-6H,2-4,7-8H2/q+1
InChIKeyUMZMHZUNSPUBND-UHFFFAOYSA-N
MW153.27 g/mol
LogP2.24
Rot. Bonds1

About 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium

1-cyclopenta-1,4-dien-1-ylthiolan-1-ium (PubChem CID 88581533) has the molecular formula C9H13S+ and a molecular weight of 153.27 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-ylthiolan-1-ium
PubChem CID88581533
Molecular FormulaC9H13S+
Molecular Weight153.27 g/mol
Exact Mass153.07
IUPAC Name1-cyclopenta-1,4-dien-1-ylthiolan-1-ium
SMILESC1=CC([S+]2CCCC2)=CC1
InChIInChI=1S/C9H13S/c1-2-6-9(5-1)10-7-3-4-8-10/h1,5-6H,2-4,7-8H2/q+1
InChIKeyUMZMHZUNSPUBND-UHFFFAOYSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium?
The IUPAC name of 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium (CID 88581533) is 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium is C1=CC([S+]2CCCC2)=CC1.
What is the InChIKey of 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium?
The InChIKey is UMZMHZUNSPUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13S/c1-2-6-9(5-1)10-7-3-4-8-10/h1,5-6H,2-4,7-8H2/q+1.
What are the key properties of 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium?
1-cyclopenta-1,4-dien-1-ylthiolan-1-ium has a molecular weight of 153.27 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-ylthiolan-1-ium is sourced from PubChem (CID 88581533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).