3-methyl-1-(thiadiazol-4-yl)pentan-1-one

C8H12N2OS — CID 105091761

IUPAC3-methyl-1-(thiadiazol-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1csnn1
InChIInChI=1S/C8H12N2OS/c1-3-6(2)4-8(11)7-5-12-10-9-7/h5-6H,3-4H2,1-2H3
InChIKeyWGWXJOVKAFOPGB-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.16
Rot. Bonds4

About 3-methyl-1-(thiadiazol-4-yl)pentan-1-one

3-methyl-1-(thiadiazol-4-yl)pentan-1-one (PubChem CID 105091761) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-methyl-1-(thiadiazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(thiadiazol-4-yl)pentan-1-one
PubChem CID105091761
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-methyl-1-(thiadiazol-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1csnn1
InChIInChI=1S/C8H12N2OS/c1-3-6(2)4-8(11)7-5-12-10-9-7/h5-6H,3-4H2,1-2H3
InChIKeyWGWXJOVKAFOPGB-UHFFFAOYSA-N
XLogP2.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiadiazol-4-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(thiadiazol-4-yl)pentan-1-one (CID 105091761) is 3-methyl-1-(thiadiazol-4-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(thiadiazol-4-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(thiadiazol-4-yl)pentan-1-one is CCC(C)CC(=O)c1csnn1.
What is the InChIKey of 3-methyl-1-(thiadiazol-4-yl)pentan-1-one?
The InChIKey is WGWXJOVKAFOPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-3-6(2)4-8(11)7-5-12-10-9-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(thiadiazol-4-yl)pentan-1-one?
3-methyl-1-(thiadiazol-4-yl)pentan-1-one has a molecular weight of 184.26 g/mol, XLogP of 2.16, 4 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)pentan-1-one is sourced from PubChem (CID 105091761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).