5-but-1-ynyl-3-methyl-1,2-thiazole

C8H9NS — CID 135142135

IUPAC5-but-1-ynyl-3-methyl-1,2-thiazole
SMILESCCC#Cc1cc(C)ns1
InChIInChI=1S/C8H9NS/c1-3-4-5-8-6-7(2)9-10-8/h6H,3H2,1-2H3
InChIKeyUJDDQEWTXJWSAJ-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.21
Rot. Bonds

About 5-but-1-ynyl-3-methyl-1,2-thiazole

5-but-1-ynyl-3-methyl-1,2-thiazole (PubChem CID 135142135) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 5-but-1-ynyl-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-but-1-ynyl-3-methyl-1,2-thiazole
PubChem CID135142135
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name5-but-1-ynyl-3-methyl-1,2-thiazole
SMILESCCC#Cc1cc(C)ns1
InChIInChI=1S/C8H9NS/c1-3-4-5-8-6-7(2)9-10-8/h6H,3H2,1-2H3
InChIKeyUJDDQEWTXJWSAJ-UHFFFAOYSA-N
XLogP2.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.21
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 5-but-1-ynyl-3-methyl-1,2-thiazole?
The IUPAC name of 5-but-1-ynyl-3-methyl-1,2-thiazole (CID 135142135) is 5-but-1-ynyl-3-methyl-1,2-thiazole.
What is the SMILES notation for 5-but-1-ynyl-3-methyl-1,2-thiazole?
The canonical SMILES for 5-but-1-ynyl-3-methyl-1,2-thiazole is CCC#Cc1cc(C)ns1.
What is the InChIKey of 5-but-1-ynyl-3-methyl-1,2-thiazole?
The InChIKey is UJDDQEWTXJWSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-3-4-5-8-6-7(2)9-10-8/h6H,3H2,1-2H3.
What are the key properties of 5-but-1-ynyl-3-methyl-1,2-thiazole?
5-but-1-ynyl-3-methyl-1,2-thiazole has a molecular weight of 151.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-3-methyl-1,2-thiazole is sourced from PubChem (CID 135142135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).