ethane;4-ethynyl-1,3-thiazole

C7H9NS — CID 144927154

IUPACethane;4-ethynyl-1,3-thiazole
SMILESC#Cc1cscn1.CC
InChIInChI=1S/C5H3NS.C2H6/c1-2-5-3-7-4-6-5;1-2/h1,3-4H;1-2H3
InChIKeyIESXPXUSMDFKQH-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.15
Rot. Bonds

About ethane;4-ethynyl-1,3-thiazole

ethane;4-ethynyl-1,3-thiazole (PubChem CID 144927154) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is ethane;4-ethynyl-1,3-thiazole.

Molecular Properties

Compound Nameethane;4-ethynyl-1,3-thiazole
PubChem CID144927154
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Nameethane;4-ethynyl-1,3-thiazole
SMILESC#Cc1cscn1.CC
InChIInChI=1S/C5H3NS.C2H6/c1-2-5-3-7-4-6-5;1-2/h1,3-4H;1-2H3
InChIKeyIESXPXUSMDFKQH-UHFFFAOYSA-N
XLogP2.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.15
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 ethane;4-ethynyl-1,3-thiazole?
The IUPAC name of ethane;4-ethynyl-1,3-thiazole (CID 144927154) is ethane;4-ethynyl-1,3-thiazole.
What is the SMILES notation for ethane;4-ethynyl-1,3-thiazole?
The canonical SMILES for ethane;4-ethynyl-1,3-thiazole is C#Cc1cscn1.CC.
What is the InChIKey of ethane;4-ethynyl-1,3-thiazole?
The InChIKey is IESXPXUSMDFKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NS.C2H6/c1-2-5-3-7-4-6-5;1-2/h1,3-4H;1-2H3.
What are the key properties of ethane;4-ethynyl-1,3-thiazole?
ethane;4-ethynyl-1,3-thiazole has a molecular weight of 139.22 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethynyl-1,3-thiazole is sourced from PubChem (CID 144927154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).