1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone

C8H12N2OS — CID 139570291

IUPAC1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone
SMILESCC(=O)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C8H12N2OS/c1-5(11)6-9-7(10-12-6)8(2,3)4/h1-4H3
InChIKeyZSNSXPSBSUDPTK-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.04
Rot. Bonds1

About 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone

1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone (PubChem CID 139570291) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone
PubChem CID139570291
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone
SMILESCC(=O)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C8H12N2OS/c1-5(11)6-9-7(10-12-6)8(2,3)4/h1-4H3
InChIKeyZSNSXPSBSUDPTK-UHFFFAOYSA-N
XLogP2.04
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone (CID 139570291) is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone is CC(=O)c1nc(C(C)(C)C)ns1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone?
The InChIKey is ZSNSXPSBSUDPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-5(11)6-9-7(10-12-6)8(2,3)4/h1-4H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone?
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone has a molecular weight of 184.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)ethanone is sourced from PubChem (CID 139570291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).