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

C7H7NS — CID 87801574

IUPAC2-but-3-ynyl-1,3-thiazole
SMILESC#CCCc1nccs1
InChIInChI=1S/C7H7NS/c1-2-3-4-7-8-5-6-9-7/h1,5-6H,3-4H2
InChIKeyKFPYOAOVVPWPMW-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.71
Rot. Bonds2

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

2-but-3-ynyl-1,3-thiazole (PubChem CID 87801574) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 2-but-3-ynyl-1,3-thiazole.

Molecular Properties

Compound Name2-but-3-ynyl-1,3-thiazole
PubChem CID87801574
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name2-but-3-ynyl-1,3-thiazole
SMILESC#CCCc1nccs1
InChIInChI=1S/C7H7NS/c1-2-3-4-7-8-5-6-9-7/h1,5-6H,3-4H2
InChIKeyKFPYOAOVVPWPMW-UHFFFAOYSA-N
XLogP1.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.71
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

2-(1,3-thiazol-2-yl)ethanol;hydrochloride
CID 173116939
N-iodo-2-(1,3-thiazol-2-yl)ethanamine
CID 137452216
3-(1,3-thiazol-2-yl)propanal;hydrobromide
CID 87751457
2-(2-methoxyethyl)-1,3-thiazole
CID 59275905
ethane;2-(1,3-thiazol-2-yl)ethyl nitrate
CID 143199743
1-ethyl-3-prop-2-ynyl-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 137060598
ethane;2-ethyl-1,3-thiazole;iodomethane
CID 168945349
2-(1,3-thiazol-2-yl)acetonitrile
CID 4913352
N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine
CID 115660270
1-cyclopropyl-4-(1,3-thiazol-2-yl)butan-1-one
CID 79824416
3-(1,3-thiazol-2-yl)propanamide
CID 45121787
2-(chloromethyl)-1,3-thiazole;hydrochloride
CID 23043559

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1,3-thiazole?
The IUPAC name of 2-but-3-ynyl-1,3-thiazole (CID 87801574) is 2-but-3-ynyl-1,3-thiazole.
What is the SMILES notation for 2-but-3-ynyl-1,3-thiazole?
The canonical SMILES for 2-but-3-ynyl-1,3-thiazole is C#CCCc1nccs1.
What is the InChIKey of 2-but-3-ynyl-1,3-thiazole?
The InChIKey is KFPYOAOVVPWPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-2-3-4-7-8-5-6-9-7/h1,5-6H,3-4H2.
What are the key properties of 2-but-3-ynyl-1,3-thiazole?
2-but-3-ynyl-1,3-thiazole has a molecular weight of 137.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1,3-thiazole is sourced from PubChem (CID 87801574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).