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

C9H14N2OS — CID 139497485

IUPAC1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one
SMILESCCC(=O)c1nsc(C(C)(C)C)n1
InChIInChI=1S/C9H14N2OS/c1-5-6(12)7-10-8(13-11-7)9(2,3)4/h5H2,1-4H3
InChIKeyZXDGVKVJRTYEMY-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.43
Rot. Bonds2

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

1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one (PubChem CID 139497485) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one
PubChem CID139497485
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one
SMILESCCC(=O)c1nsc(C(C)(C)C)n1
InChIInChI=1S/C9H14N2OS/c1-5-6(12)7-10-8(13-11-7)9(2,3)4/h5H2,1-4H3
InChIKeyZXDGVKVJRTYEMY-UHFFFAOYSA-N
XLogP2.43
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one?
The IUPAC name of 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one (CID 139497485) is 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one is CCC(=O)c1nsc(C(C)(C)C)n1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one?
The InChIKey is ZXDGVKVJRTYEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-5-6(12)7-10-8(13-11-7)9(2,3)4/h5H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one?
1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one is sourced from PubChem (CID 139497485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).