3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide

C6H8BrNS — CID 22220728

IUPAC3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
SMILESC#CC[N+]1=CSCC1.[Br-]
InChIInChI=1S/C6H8NS.BrH/c1-2-3-7-4-5-8-6-7;/h1,6H,3-5H2;1H/q+1;/p-1
InChIKeyCOXYDOJLFYPMSM-UHFFFAOYSA-M
MW206.11 g/mol
LogP-2.59
Rot. Bonds1

About 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide

3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide (PubChem CID 22220728) has the molecular formula C6H8BrNS and a molecular weight of 206.11 g/mol. Its IUPAC name is 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
PubChem CID22220728
Molecular FormulaC6H8BrNS
Molecular Weight206.11 g/mol
Exact Mass204.96
IUPAC Name3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
SMILESC#CC[N+]1=CSCC1.[Br-]
InChIInChI=1S/C6H8NS.BrH/c1-2-3-7-4-5-8-6-7;/h1,6H,3-5H2;1H/q+1;/p-1
InChIKeyCOXYDOJLFYPMSM-UHFFFAOYSA-M
XLogP-2.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 5-2.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide (CID 22220728) is 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide is C#CC[N+]1=CSCC1.[Br-].
What is the InChIKey of 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The InChIKey is COXYDOJLFYPMSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NS.BrH/c1-2-3-7-4-5-8-6-7;/h1,6H,3-5H2;1H/q+1;/p-1.
What are the key properties of 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide has a molecular weight of 206.11 g/mol, XLogP of -2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 22220728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).