3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium

C8H12NS+ — CID 67929699

IUPAC3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium
SMILESCC#CC1=CSC[N+]1(C)C
InChIInChI=1S/C8H12NS/c1-4-5-8-6-10-7-9(8,2)3/h6H,7H2,1-3H3/q+1
InChIKeyJJKAHEUODASBDR-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.63
Rot. Bonds

About 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium

3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium (PubChem CID 67929699) has the molecular formula C8H12NS+ and a molecular weight of 154.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium
PubChem CID67929699
Molecular FormulaC8H12NS+
Molecular Weight154.26 g/mol
Exact Mass154.07
IUPAC Name3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium
SMILESCC#CC1=CSC[N+]1(C)C
InChIInChI=1S/C8H12NS/c1-4-5-8-6-10-7-9(8,2)3/h6H,7H2,1-3H3/q+1
InChIKeyJJKAHEUODASBDR-UHFFFAOYSA-N
XLogP1.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium?
The IUPAC name of 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium (CID 67929699) is 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium.
What is the SMILES notation for 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium?
The canonical SMILES for 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium is CC#CC1=CSC[N+]1(C)C.
What is the InChIKey of 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium?
The InChIKey is JJKAHEUODASBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NS/c1-4-5-8-6-10-7-9(8,2)3/h6H,7H2,1-3H3/q+1.
What are the key properties of 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium?
3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium has a molecular weight of 154.26 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-prop-1-ynyl-2H-1,3-thiazol-3-ium is sourced from PubChem (CID 67929699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).