1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide

C10H20BrS2+ — CID 54600172

IUPAC1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide
SMILESC1CC[S+](CC[S+]2CCCC2)C1.[Br-]
InChIInChI=1S/C10H20S2.BrH/c1-2-6-11(5-1)9-10-12-7-3-4-8-12;/h1-10H2;1H/q+2;/p-1
InChIKeyMRVUJKMCFFDLQG-UHFFFAOYSA-M
MW284.31 g/mol
LogP-1.19
Rot. Bonds3

About 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide

1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide (PubChem CID 54600172) has the molecular formula C10H20BrS2+ and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide.

Molecular Properties

Compound Name1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide
PubChem CID54600172
Molecular FormulaC10H20BrS2+
Molecular Weight284.31 g/mol
Exact Mass283.02
IUPAC Name1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide
SMILESC1CC[S+](CC[S+]2CCCC2)C1.[Br-]
InChIInChI=1S/C10H20S2.BrH/c1-2-6-11(5-1)9-10-12-7-3-4-8-12;/h1-10H2;1H/q+2;/p-1
InChIKeyMRVUJKMCFFDLQG-UHFFFAOYSA-M
XLogP-1.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide?
The IUPAC name of 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide (CID 54600172) is 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide.
What is the SMILES notation for 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide?
The canonical SMILES for 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide is C1CC[S+](CC[S+]2CCCC2)C1.[Br-].
What is the InChIKey of 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide?
The InChIKey is MRVUJKMCFFDLQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20S2.BrH/c1-2-6-11(5-1)9-10-12-7-3-4-8-12;/h1-10H2;1H/q+2;/p-1.
What are the key properties of 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide?
1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide has a molecular weight of 284.31 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thiolan-1-ium-1-yl)ethyl]thiolan-1-ium bromide is sourced from PubChem (CID 54600172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).