3-methyl-1,2-thiazol-2-ium

C4H6NS+ — CID 23261596

IUPAC3-methyl-1,2-thiazol-2-ium
SMILESCc1ccs[nH+]1
InChIInChI=1S/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3/p+1
InChIKeyWOTIUKDGJBXFLG-UHFFFAOYSA-O
MW100.17 g/mol
LogP0.87
Rot. Bonds

About 3-methyl-1,2-thiazol-2-ium

3-methyl-1,2-thiazol-2-ium (PubChem CID 23261596) has the molecular formula C4H6NS+ and a molecular weight of 100.17 g/mol. Its IUPAC name is 3-methyl-1,2-thiazol-2-ium.

Molecular Properties

Compound Name3-methyl-1,2-thiazol-2-ium
PubChem CID23261596
Molecular FormulaC4H6NS+
Molecular Weight100.17 g/mol
Exact Mass100.02
IUPAC Name3-methyl-1,2-thiazol-2-ium
SMILESCc1ccs[nH+]1
InChIInChI=1S/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3/p+1
InChIKeyWOTIUKDGJBXFLG-UHFFFAOYSA-O
XLogP0.87
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.17
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-thiazol-2-ium?
The IUPAC name of 3-methyl-1,2-thiazol-2-ium (CID 23261596) is 3-methyl-1,2-thiazol-2-ium.
What is the SMILES notation for 3-methyl-1,2-thiazol-2-ium?
The canonical SMILES for 3-methyl-1,2-thiazol-2-ium is Cc1ccs[nH+]1.
What is the InChIKey of 3-methyl-1,2-thiazol-2-ium?
The InChIKey is WOTIUKDGJBXFLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3/p+1.
What are the key properties of 3-methyl-1,2-thiazol-2-ium?
3-methyl-1,2-thiazol-2-ium has a molecular weight of 100.17 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-thiazol-2-ium is sourced from PubChem (CID 23261596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).