1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one

C9H12N2O2S — CID 65280532

IUPAC1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1nc(C2CC2)ns1
InChIInChI=1S/C9H12N2O2S/c1-13-5-7(12)4-8-10-9(11-14-8)6-2-3-6/h6H,2-5H2,1H3
InChIKeyAGSJSKGOZWNFSK-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.17
Rot. Bonds5

About 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one

1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one (PubChem CID 65280532) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one
PubChem CID65280532
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1nc(C2CC2)ns1
InChIInChI=1S/C9H12N2O2S/c1-13-5-7(12)4-8-10-9(11-14-8)6-2-3-6/h6H,2-5H2,1H3
InChIKeyAGSJSKGOZWNFSK-UHFFFAOYSA-N
XLogP1.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one?
The IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one (CID 65280532) is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one is COCC(=O)Cc1nc(C2CC2)ns1.
What is the InChIKey of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one?
The InChIKey is AGSJSKGOZWNFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-13-5-7(12)4-8-10-9(11-14-8)6-2-3-6/h6H,2-5H2,1H3.
What are the key properties of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one?
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one has a molecular weight of 212.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methoxypropan-2-one is sourced from PubChem (CID 65280532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).