2-but-1-ynyl-4-methyl-1,3-thiazole

C8H9NS — CID 59571077

IUPAC2-but-1-ynyl-4-methyl-1,3-thiazole
SMILESCCC#Cc1nc(C)cs1
InChIInChI=1S/C8H9NS/c1-3-4-5-8-9-7(2)6-10-8/h6H,3H2,1-2H3
InChIKeyWEWSYEGIIXPQQH-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.21
Rot. Bonds

About 2-but-1-ynyl-4-methyl-1,3-thiazole

2-but-1-ynyl-4-methyl-1,3-thiazole (PubChem CID 59571077) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 2-but-1-ynyl-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-but-1-ynyl-4-methyl-1,3-thiazole
PubChem CID59571077
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name2-but-1-ynyl-4-methyl-1,3-thiazole
SMILESCCC#Cc1nc(C)cs1
InChIInChI=1S/C8H9NS/c1-3-4-5-8-9-7(2)6-10-8/h6H,3H2,1-2H3
InChIKeyWEWSYEGIIXPQQH-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 2-but-1-ynyl-4-methyl-1,3-thiazole?
The IUPAC name of 2-but-1-ynyl-4-methyl-1,3-thiazole (CID 59571077) is 2-but-1-ynyl-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-but-1-ynyl-4-methyl-1,3-thiazole?
The canonical SMILES for 2-but-1-ynyl-4-methyl-1,3-thiazole is CCC#Cc1nc(C)cs1.
What is the InChIKey of 2-but-1-ynyl-4-methyl-1,3-thiazole?
The InChIKey is WEWSYEGIIXPQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-3-4-5-8-9-7(2)6-10-8/h6H,3H2,1-2H3.
What are the key properties of 2-but-1-ynyl-4-methyl-1,3-thiazole?
2-but-1-ynyl-4-methyl-1,3-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 2-but-1-ynyl-4-methyl-1,3-thiazole is sourced from PubChem (CID 59571077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).