3-methyl-4,5-dihydro-1,3-thiazol-3-ium

C4H8NS+ — CID 19826783

IUPAC3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC[N+]1=CSCC1
InChIInChI=1S/C4H8NS/c1-5-2-3-6-4-5/h4H,2-3H2,1H3/q+1
InChIKeyXGPVKGVJBDQHMZ-UHFFFAOYSA-N
MW102.18 g/mol
LogP0.40
Rot. Bonds

About 3-methyl-4,5-dihydro-1,3-thiazol-3-ium

3-methyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 19826783) has the molecular formula C4H8NS+ and a molecular weight of 102.18 g/mol. Its IUPAC name is 3-methyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-methyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID19826783
Molecular FormulaC4H8NS+
Molecular Weight102.18 g/mol
Exact Mass102.04
IUPAC Name3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC[N+]1=CSCC1
InChIInChI=1S/C4H8NS/c1-5-2-3-6-4-5/h4H,2-3H2,1H3/q+1
InChIKeyXGPVKGVJBDQHMZ-UHFFFAOYSA-N
XLogP0.40
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.18
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium (CID 19826783) is 3-methyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium is C[N+]1=CSCC1.
What is the InChIKey of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is XGPVKGVJBDQHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NS/c1-5-2-3-6-4-5/h4H,2-3H2,1H3/q+1.
What are the key properties of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
3-methyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 102.18 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 19826783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).