3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one

C7H8N2OS — CID 105112667

IUPAC3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1csnn1
InChIInChI=1S/C7H8N2OS/c1-5(2)3-7(10)6-4-11-9-8-6/h4H,1,3H2,2H3
InChIKeyZWQIXFJSGBEFPW-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.69
Rot. Bonds3

About 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one

3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one (PubChem CID 105112667) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one
PubChem CID105112667
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1csnn1
InChIInChI=1S/C7H8N2OS/c1-5(2)3-7(10)6-4-11-9-8-6/h4H,1,3H2,2H3
InChIKeyZWQIXFJSGBEFPW-UHFFFAOYSA-N
XLogP1.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one (CID 105112667) is 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one is C=C(C)CC(=O)c1csnn1.
What is the InChIKey of 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one?
The InChIKey is ZWQIXFJSGBEFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-5(2)3-7(10)6-4-11-9-8-6/h4H,1,3H2,2H3.
What are the key properties of 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one?
3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one has a molecular weight of 168.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiadiazol-4-yl)but-3-en-1-one is sourced from PubChem (CID 105112667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).