1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one

C8H8N2OS — CID 105108280

IUPAC1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1snnc1C(C)C
InChIInChI=1S/C8H8N2OS/c1-4-6(11)8-7(5(2)3)9-10-12-8/h1,5H,2-3H3
InChIKeyACIYVFWOKKMVSJ-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.48
Rot. Bonds2

About 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one

1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one (PubChem CID 105108280) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one
PubChem CID105108280
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1snnc1C(C)C
InChIInChI=1S/C8H8N2OS/c1-4-6(11)8-7(5(2)3)9-10-12-8/h1,5H,2-3H3
InChIKeyACIYVFWOKKMVSJ-UHFFFAOYSA-N
XLogP1.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one
CID 105108161
cycloheptyl-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 105125018
1-(4-propan-2-ylthiadiazole-5-carbonyl)piperidin-4-one
CID 65204766
4-propan-2-ylthiadiazole-5-carbonyl azide
CID 65204135
N-(1-cyano-2-methylpropyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204514
4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one
CID 105129921
N-cyclopropyl-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204623
2-[carboxymethyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]acetic acid
CID 65204756
N-(1-cyanopropan-2-yl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204861
N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204219
1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one
CID 105086892
N-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylthiadiazole-5-carboxamide
CID 82725593

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one?
The IUPAC name of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one (CID 105108280) is 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one is C#CC(=O)c1snnc1C(C)C.
What is the InChIKey of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one?
The InChIKey is ACIYVFWOKKMVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-4-6(11)8-7(5(2)3)9-10-12-8/h1,5H,2-3H3.
What are the key properties of 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one?
1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one has a molecular weight of 180.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one is sourced from PubChem (CID 105108280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).