4,4-dimethyl-1,4-thiazin-4-ium

C6H10NS+ — CID 123718998

IUPAC4,4-dimethyl-1,4-thiazin-4-ium
SMILESC[N+]1(C)C=CSC=C1
InChIInChI=1S/C6H10NS/c1-7(2)3-5-8-6-4-7/h3-6H,1-2H3/q+1
InChIKeyVHIBPHWXKCBCGL-UHFFFAOYSA-N
MW128.22 g/mol
LogP1.75
Rot. Bonds

About 4,4-dimethyl-1,4-thiazin-4-ium

4,4-dimethyl-1,4-thiazin-4-ium (PubChem CID 123718998) has the molecular formula C6H10NS+ and a molecular weight of 128.22 g/mol. Its IUPAC name is 4,4-dimethyl-1,4-thiazin-4-ium.

Molecular Properties

Compound Name4,4-dimethyl-1,4-thiazin-4-ium
PubChem CID123718998
Molecular FormulaC6H10NS+
Molecular Weight128.22 g/mol
Exact Mass128.05
IUPAC Name4,4-dimethyl-1,4-thiazin-4-ium
SMILESC[N+]1(C)C=CSC=C1
InChIInChI=1S/C6H10NS/c1-7(2)3-5-8-6-4-7/h3-6H,1-2H3/q+1
InChIKeyVHIBPHWXKCBCGL-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 15407522
3-Methyl-1,2-didehydro-1,3-thiazole
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CID 164679965
Xemljnlycnpyiu-aatrikpksa-
CID 23264363
3-ethyl-2H-1,3-thiazole
CID 18381193
4-Methyl-2,3-dihydro-1,4-thiazine
CID 20497619
4-Methyl-1,4-thiazine
CID 21356955
2,3-dimethyl-2H-1,3-thiazole
CID 23182463
3-Ethyl-2-methylidene-1,3-thiazole
CID 53650336
4-Ethenyl-1,4-thiazine
CID 57000068
4-Tert-butyl-1,4-thiazine
CID 58312082
3-Methyl-2-methylidene-1,3-thiazole
CID 59165032

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,4-thiazin-4-ium?
The IUPAC name of 4,4-dimethyl-1,4-thiazin-4-ium (CID 123718998) is 4,4-dimethyl-1,4-thiazin-4-ium.
What is the SMILES notation for 4,4-dimethyl-1,4-thiazin-4-ium?
The canonical SMILES for 4,4-dimethyl-1,4-thiazin-4-ium is C[N+]1(C)C=CSC=C1.
What is the InChIKey of 4,4-dimethyl-1,4-thiazin-4-ium?
The InChIKey is VHIBPHWXKCBCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NS/c1-7(2)3-5-8-6-4-7/h3-6H,1-2H3/q+1.
What are the key properties of 4,4-dimethyl-1,4-thiazin-4-ium?
4,4-dimethyl-1,4-thiazin-4-ium has a molecular weight of 128.22 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,4-thiazin-4-ium is sourced from PubChem (CID 123718998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).