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

C8H7NS — CID 142379201

IUPAC5-but-3-en-1-ynyl-3-methyl-1,2-thiazole
SMILESC=CC#Cc1cc(C)ns1
InChIInChI=1S/C8H7NS/c1-3-4-5-8-6-7(2)9-10-8/h3,6H,1H2,2H3
InChIKeyPWVVMTJTJITPNU-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.99
Rot. Bonds

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

5-but-3-en-1-ynyl-3-methyl-1,2-thiazole (PubChem CID 142379201) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-but-3-en-1-ynyl-3-methyl-1,2-thiazole
PubChem CID142379201
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name5-but-3-en-1-ynyl-3-methyl-1,2-thiazole
SMILESC=CC#Cc1cc(C)ns1
InChIInChI=1S/C8H7NS/c1-3-4-5-8-6-7(2)9-10-8/h3,6H,1H2,2H3
InChIKeyPWVVMTJTJITPNU-UHFFFAOYSA-N
XLogP1.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1,2-thiazole-5-carbonitrile
CID 19738255
3,5-Dimethylisothiazole
CID 574809
3-(Bromomethyl)-5-methyl-1,2-thiazole
CID 130713297
5-(Chloromethyl)-3-methyl-1,2-thiazole
CID 14791284
3-Methyl-5-(trifluoromethyl)-1,2-thiazole
CID 118466008
5-Methyl-3-(trifluoromethyl)-1,2-thiazole
CID 118466344
Ethane;5-methyl-3-(trifluoromethyl)-1,2-thiazole
CID 164541525
5-Ethyl-3-methylisothiazole
CID 20770534
3-Methyl-5-propyl-1,2-thiazole
CID 57027574
5-Methyl-3-isothiazolecarbonitrile
CID 60069418
5-(Bromomethyl)-3-methyl-1,2-thiazole
CID 85713359
3,5-Diethyl-1,2-thiazole
CID 15621350

Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole?
The IUPAC name of 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole (CID 142379201) is 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole.
What is the SMILES notation for 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole?
The canonical SMILES for 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole is C=CC#Cc1cc(C)ns1.
What is the InChIKey of 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole?
The InChIKey is PWVVMTJTJITPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-3-4-5-8-6-7(2)9-10-8/h3,6H,1H2,2H3.
What are the key properties of 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole?
5-but-3-en-1-ynyl-3-methyl-1,2-thiazole has a molecular weight of 149.22 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-1-ynyl-3-methyl-1,2-thiazole is sourced from PubChem (CID 142379201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).