3-prop-2-ynyl-1,3-thiazol-2-one

C6H5NOS — CID 54129749

IUPAC3-prop-2-ynyl-1,3-thiazol-2-one
SMILESC#CCn1ccsc1=O
InChIInChI=1S/C6H5NOS/c1-2-3-7-4-5-9-6(7)8/h1,4-5H,3H2
InChIKeyYWWMJWVJBMCDNA-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.54
Rot. Bonds1

About 3-prop-2-ynyl-1,3-thiazol-2-one

3-prop-2-ynyl-1,3-thiazol-2-one (PubChem CID 54129749) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 3-prop-2-ynyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-prop-2-ynyl-1,3-thiazol-2-one
PubChem CID54129749
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name3-prop-2-ynyl-1,3-thiazol-2-one
SMILESC#CCn1ccsc1=O
InChIInChI=1S/C6H5NOS/c1-2-3-7-4-5-9-6(7)8/h1,4-5H,3H2
InChIKeyYWWMJWVJBMCDNA-UHFFFAOYSA-N
XLogP0.54
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-1,3-thiazol-2-one?
The IUPAC name of 3-prop-2-ynyl-1,3-thiazol-2-one (CID 54129749) is 3-prop-2-ynyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-prop-2-ynyl-1,3-thiazol-2-one?
The canonical SMILES for 3-prop-2-ynyl-1,3-thiazol-2-one is C#CCn1ccsc1=O.
What is the InChIKey of 3-prop-2-ynyl-1,3-thiazol-2-one?
The InChIKey is YWWMJWVJBMCDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c1-2-3-7-4-5-9-6(7)8/h1,4-5H,3H2.
What are the key properties of 3-prop-2-ynyl-1,3-thiazol-2-one?
3-prop-2-ynyl-1,3-thiazol-2-one has a molecular weight of 139.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-1,3-thiazol-2-one is sourced from PubChem (CID 54129749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).