4-prop-1-ynyl-1,3-thiazole

C6H5NS — CID 142745034

IUPAC4-prop-1-ynyl-1,3-thiazole
SMILESCC#Cc1cscn1
InChIInChI=1S/C6H5NS/c1-2-3-6-4-8-5-7-6/h4-5H,1H3
InChIKeyHDJSIMXDKINSTE-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.51
Rot. Bonds

About 4-prop-1-ynyl-1,3-thiazole

4-prop-1-ynyl-1,3-thiazole (PubChem CID 142745034) has the molecular formula C6H5NS and a molecular weight of 123.18 g/mol. Its IUPAC name is 4-prop-1-ynyl-1,3-thiazole.

Molecular Properties

Compound Name4-prop-1-ynyl-1,3-thiazole
PubChem CID142745034
Molecular FormulaC6H5NS
Molecular Weight123.18 g/mol
Exact Mass123.01
IUPAC Name4-prop-1-ynyl-1,3-thiazole
SMILESCC#Cc1cscn1
InChIInChI=1S/C6H5NS/c1-2-3-6-4-8-5-7-6/h4-5H,1H3
InChIKeyHDJSIMXDKINSTE-UHFFFAOYSA-N
XLogP1.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-prop-1-ynyl-1,3-thiazole?
The IUPAC name of 4-prop-1-ynyl-1,3-thiazole (CID 142745034) is 4-prop-1-ynyl-1,3-thiazole.
What is the SMILES notation for 4-prop-1-ynyl-1,3-thiazole?
The canonical SMILES for 4-prop-1-ynyl-1,3-thiazole is CC#Cc1cscn1.
What is the InChIKey of 4-prop-1-ynyl-1,3-thiazole?
The InChIKey is HDJSIMXDKINSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS/c1-2-3-6-4-8-5-7-6/h4-5H,1H3.
What are the key properties of 4-prop-1-ynyl-1,3-thiazole?
4-prop-1-ynyl-1,3-thiazole has a molecular weight of 123.18 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-ynyl-1,3-thiazole is sourced from PubChem (CID 142745034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).