2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole

C8H8ClNOS — CID 87572057

IUPAC2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole
SMILESC#CCCOc1ncc(CCl)s1
InChIInChI=1S/C8H8ClNOS/c1-2-3-4-11-8-10-6-7(5-9)12-8/h1,6H,3-5H2
InChIKeyQVNWIJUZDNKWNL-UHFFFAOYSA-N
MW201.68 g/mol
LogP2.28
Rot. Bonds4

About 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole

2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole (PubChem CID 87572057) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole
PubChem CID87572057
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC Name2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole
SMILESC#CCCOc1ncc(CCl)s1
InChIInChI=1S/C8H8ClNOS/c1-2-3-4-11-8-10-6-7(5-9)12-8/h1,6H,3-5H2
InChIKeyQVNWIJUZDNKWNL-UHFFFAOYSA-N
XLogP2.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole (CID 87572057) is 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole is C#CCCOc1ncc(CCl)s1.
What is the InChIKey of 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole?
The InChIKey is QVNWIJUZDNKWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c1-2-3-4-11-8-10-6-7(5-9)12-8/h1,6H,3-5H2.
What are the key properties of 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole?
2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole has a molecular weight of 201.68 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 87572057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).