2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide

C6H12INS — CID 14296339

IUPAC2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide
SMILESCC1=[N+](C)CCCS1.[I-]
InChIInChI=1S/C6H12NS.HI/c1-6-7(2)4-3-5-8-6;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyVJUGFJDVQCMWFS-UHFFFAOYSA-M
MW257.14 g/mol
LogP-1.81
Rot. Bonds

About 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide

2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide (PubChem CID 14296339) has the molecular formula C6H12INS and a molecular weight of 257.14 g/mol. Its IUPAC name is 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide.

Molecular Properties

Compound Name2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide
PubChem CID14296339
Molecular FormulaC6H12INS
Molecular Weight257.14 g/mol
Exact Mass256.97
IUPAC Name2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide
SMILESCC1=[N+](C)CCCS1.[I-]
InChIInChI=1S/C6H12NS.HI/c1-6-7(2)4-3-5-8-6;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyVJUGFJDVQCMWFS-UHFFFAOYSA-M
XLogP-1.81
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide?
The IUPAC name of 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide (CID 14296339) is 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide.
What is the SMILES notation for 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide?
The canonical SMILES for 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide is CC1=[N+](C)CCCS1.[I-].
What is the InChIKey of 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide?
The InChIKey is VJUGFJDVQCMWFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12NS.HI/c1-6-7(2)4-3-5-8-6;/h3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide?
2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide has a molecular weight of 257.14 g/mol, XLogP of -1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5,6-dihydro-4H-1,3-thiazin-3-ium iodide is sourced from PubChem (CID 14296339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).