1,2-dimethylthiolan-1-ium iodide

C6H13IS — CID 3044827

IUPAC1,2-dimethylthiolan-1-ium iodide
SMILESCC1CCC[S+]1C.[I-]
InChIInChI=1S/C6H13S.HI/c1-6-4-3-5-7(6)2;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyCWZYVOWQQMJEMV-UHFFFAOYSA-M
MW244.14 g/mol
LogP-1.58
Rot. Bonds

About 1,2-dimethylthiolan-1-ium iodide

1,2-dimethylthiolan-1-ium iodide (PubChem CID 3044827) has the molecular formula C6H13IS and a molecular weight of 244.14 g/mol. Its IUPAC name is 1,2-dimethylthiolan-1-ium iodide.

Molecular Properties

Compound Name1,2-dimethylthiolan-1-ium iodide
PubChem CID3044827
Molecular FormulaC6H13IS
Molecular Weight244.14 g/mol
Exact Mass243.98
IUPAC Name1,2-dimethylthiolan-1-ium iodide
SMILESCC1CCC[S+]1C.[I-]
InChIInChI=1S/C6H13S.HI/c1-6-4-3-5-7(6)2;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyCWZYVOWQQMJEMV-UHFFFAOYSA-M
XLogP-1.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylthiolan-1-ium iodide?
The IUPAC name of 1,2-dimethylthiolan-1-ium iodide (CID 3044827) is 1,2-dimethylthiolan-1-ium iodide.
What is the SMILES notation for 1,2-dimethylthiolan-1-ium iodide?
The canonical SMILES for 1,2-dimethylthiolan-1-ium iodide is CC1CCC[S+]1C.[I-].
What is the InChIKey of 1,2-dimethylthiolan-1-ium iodide?
The InChIKey is CWZYVOWQQMJEMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13S.HI/c1-6-4-3-5-7(6)2;/h6H,3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,2-dimethylthiolan-1-ium iodide?
1,2-dimethylthiolan-1-ium iodide has a molecular weight of 244.14 g/mol, XLogP of -1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylthiolan-1-ium iodide is sourced from PubChem (CID 3044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).