1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one

C6H8N2O2S — CID 131227516

IUPAC1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one
SMILESCOCC(=O)Cc1cnsn1
InChIInChI=1S/C6H8N2O2S/c1-10-4-6(9)2-5-3-7-11-8-5/h3H,2,4H2,1H3
InChIKeyCQWNPYIIGBPJOK-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.30
Rot. Bonds4

About 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one

1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one (PubChem CID 131227516) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one
PubChem CID131227516
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one
SMILESCOCC(=O)Cc1cnsn1
InChIInChI=1S/C6H8N2O2S/c1-10-4-6(9)2-5-3-7-11-8-5/h3H,2,4H2,1H3
InChIKeyCQWNPYIIGBPJOK-UHFFFAOYSA-N
XLogP0.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one?
The IUPAC name of 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one (CID 131227516) is 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one?
The canonical SMILES for 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one is COCC(=O)Cc1cnsn1.
What is the InChIKey of 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one?
The InChIKey is CQWNPYIIGBPJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-10-4-6(9)2-5-3-7-11-8-5/h3H,2,4H2,1H3.
What are the key properties of 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one?
1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one has a molecular weight of 172.21 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(1,2,5-thiadiazol-3-yl)propan-2-one is sourced from PubChem (CID 131227516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).