3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one

C7H10N2O2S — CID 130961348

IUPAC3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one
SMILESCC(C)(O)C(=O)Cc1cnsn1
InChIInChI=1S/C7H10N2O2S/c1-7(2,11)6(10)3-5-4-8-12-9-5/h4,11H,3H2,1-2H3
InChIKeyRJTFQJZHABXOBE-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.42
Rot. Bonds3

About 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one

3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one (PubChem CID 130961348) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one
PubChem CID130961348
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one
SMILESCC(C)(O)C(=O)Cc1cnsn1
InChIInChI=1S/C7H10N2O2S/c1-7(2,11)6(10)3-5-4-8-12-9-5/h4,11H,3H2,1-2H3
InChIKeyRJTFQJZHABXOBE-UHFFFAOYSA-N
XLogP0.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
The IUPAC name of 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one (CID 130961348) is 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one.
What is the SMILES notation for 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
The canonical SMILES for 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one is CC(C)(O)C(=O)Cc1cnsn1.
What is the InChIKey of 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
The InChIKey is RJTFQJZHABXOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-7(2,11)6(10)3-5-4-8-12-9-5/h4,11H,3H2,1-2H3.
What are the key properties of 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one has a molecular weight of 186.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one is sourced from PubChem (CID 130961348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).