3-hydroxy-1-(thiadiazol-4-yl)butan-2-one

C6H8N2O2S — CID 126980919

IUPAC3-hydroxy-1-(thiadiazol-4-yl)butan-2-one
SMILESCC(O)C(=O)Cc1csnn1
InChIInChI=1S/C6H8N2O2S/c1-4(9)6(10)2-5-3-11-8-7-5/h3-4,9H,2H2,1H3
InChIKeyRJGJRRAIPBLTEU-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.03
Rot. Bonds3

About 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one

3-hydroxy-1-(thiadiazol-4-yl)butan-2-one (PubChem CID 126980919) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(thiadiazol-4-yl)butan-2-one
PubChem CID126980919
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name3-hydroxy-1-(thiadiazol-4-yl)butan-2-one
SMILESCC(O)C(=O)Cc1csnn1
InChIInChI=1S/C6H8N2O2S/c1-4(9)6(10)2-5-3-11-8-7-5/h3-4,9H,2H2,1H3
InChIKeyRJGJRRAIPBLTEU-UHFFFAOYSA-N
XLogP0.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Oxo-3-(1,2,3-thiadiazol-4-yl)propanoic acid
CID 70456476
4-(1,2,3-Thiadiazol-4-yl)butan-2-ol
CID 130549768
3-Hydroxy-3-methyl-1-(thiadiazol-4-yl)butan-2-one
CID 130550346
(2S)-4-(1,2,3-thiadiazol-4-yl)butan-2-ol
CID 165707166
(2R)-4-(1,2,3-thiadiazol-4-yl)butan-2-ol
CID 165716345

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one?
The IUPAC name of 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one (CID 126980919) is 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one.
What is the SMILES notation for 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one?
The canonical SMILES for 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one is CC(O)C(=O)Cc1csnn1.
What is the InChIKey of 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one?
The InChIKey is RJGJRRAIPBLTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4(9)6(10)2-5-3-11-8-7-5/h3-4,9H,2H2,1H3.
What are the key properties of 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one?
3-hydroxy-1-(thiadiazol-4-yl)butan-2-one has a molecular weight of 172.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(thiadiazol-4-yl)butan-2-one is sourced from PubChem (CID 126980919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).