3-methyl-1-(thiadiazol-5-yl)butan-1-one

C7H10N2OS — CID 105077511

IUPAC3-methyl-1-(thiadiazol-5-yl)butan-1-one
SMILESCC(C)CC(=O)c1cnns1
InChIInChI=1S/C7H10N2OS/c1-5(2)3-6(10)7-4-8-9-11-7/h4-5H,3H2,1-2H3
InChIKeyPTONZHOOLMXNDZ-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.77
Rot. Bonds3

About 3-methyl-1-(thiadiazol-5-yl)butan-1-one

3-methyl-1-(thiadiazol-5-yl)butan-1-one (PubChem CID 105077511) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-methyl-1-(thiadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(thiadiazol-5-yl)butan-1-one
PubChem CID105077511
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-methyl-1-(thiadiazol-5-yl)butan-1-one
SMILESCC(C)CC(=O)c1cnns1
InChIInChI=1S/C7H10N2OS/c1-5(2)3-6(10)7-4-8-9-11-7/h4-5H,3H2,1-2H3
InChIKeyPTONZHOOLMXNDZ-UHFFFAOYSA-N
XLogP1.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.77
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-5-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(thiadiazol-5-yl)butan-1-one (CID 105077511) is 3-methyl-1-(thiadiazol-5-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(thiadiazol-5-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(thiadiazol-5-yl)butan-1-one is CC(C)CC(=O)c1cnns1.
What is the InChIKey of 3-methyl-1-(thiadiazol-5-yl)butan-1-one?
The InChIKey is PTONZHOOLMXNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-5(2)3-6(10)7-4-8-9-11-7/h4-5H,3H2,1-2H3.
What are the key properties of 3-methyl-1-(thiadiazol-5-yl)butan-1-one?
3-methyl-1-(thiadiazol-5-yl)butan-1-one has a molecular weight of 170.24 g/mol, XLogP of 1.77, 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-5-yl)butan-1-one is sourced from PubChem (CID 105077511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).