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

C6H8NS+ — CID 18432187

IUPAC3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC#CC[N+]1=CSCC1
InChIInChI=1S/C6H8NS/c1-2-3-7-4-5-8-6-7/h1,6H,3-5H2/q+1
InChIKeyDYWPZRMMIQYTQW-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.41
Rot. Bonds1

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

3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 18432187) has the molecular formula C6H8NS+ and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID18432187
Molecular FormulaC6H8NS+
Molecular Weight126.20 g/mol
Exact Mass126.04
IUPAC Name3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC#CC[N+]1=CSCC1
InChIInChI=1S/C6H8NS/c1-2-3-7-4-5-8-6-7/h1,6H,3-5H2/q+1
InChIKeyDYWPZRMMIQYTQW-UHFFFAOYSA-N
XLogP0.41
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.41
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?
The IUPAC name of 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium (CID 18432187) is 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium is C#CC[N+]1=CSCC1.
What is the InChIKey of 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is DYWPZRMMIQYTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NS/c1-2-3-7-4-5-8-6-7/h1,6H,3-5H2/q+1.
What are the key properties of 3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 126.20 g/mol, XLogP of 0.41, 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 is sourced from PubChem (CID 18432187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).