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

C5H10NS+ — CID 19826786

IUPAC3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC1CSC=[N+]1C
InChIInChI=1S/C5H10NS/c1-5-3-7-4-6(5)2/h4-5H,3H2,1-2H3/q+1
InChIKeyMAMKLGASFBLYML-UHFFFAOYSA-N
MW116.21 g/mol
LogP0.79
Rot. Bonds

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

3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 19826786) has the molecular formula C5H10NS+ and a molecular weight of 116.21 g/mol. Its IUPAC name is 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID19826786
Molecular FormulaC5H10NS+
Molecular Weight116.21 g/mol
Exact Mass116.05
IUPAC Name3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC1CSC=[N+]1C
InChIInChI=1S/C5H10NS/c1-5-3-7-4-6(5)2/h4-5H,3H2,1-2H3/q+1
InChIKeyMAMKLGASFBLYML-UHFFFAOYSA-N
XLogP0.79
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.21
LogP ≤ 50.79
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 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium (CID 19826786) is 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium is CC1CSC=[N+]1C.
What is the InChIKey of 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is MAMKLGASFBLYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NS/c1-5-3-7-4-6(5)2/h4-5H,3H2,1-2H3/q+1.
What are the key properties of 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium?
3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 116.21 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 19826786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).