1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one

C12H11ClN2O2S — CID 39991851

IUPAC1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCc2nnsc2Cl)cc1
InChIInChI=1S/C12H11ClN2O2S/c1-2-11(16)8-3-5-9(6-4-8)17-7-10-12(13)18-15-14-10/h3-6H,2,7H2,1H3
InChIKeyCGCDNPKTYGYXGI-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.36
Rot. Bonds5

About 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one

1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one (PubChem CID 39991851) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one
PubChem CID39991851
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCc2nnsc2Cl)cc1
InChIInChI=1S/C12H11ClN2O2S/c1-2-11(16)8-3-5-9(6-4-8)17-7-10-12(13)18-15-14-10/h3-6H,2,7H2,1H3
InChIKeyCGCDNPKTYGYXGI-UHFFFAOYSA-N
XLogP3.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one (CID 39991851) is 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCc2nnsc2Cl)cc1.
What is the InChIKey of 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one?
The InChIKey is CGCDNPKTYGYXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-2-11(16)8-3-5-9(6-4-8)17-7-10-12(13)18-15-14-10/h3-6H,2,7H2,1H3.
What are the key properties of 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one?
1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one has a molecular weight of 282.75 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiadiazol-4-yl)methoxy]phenyl]propan-1-one is sourced from PubChem (CID 39991851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).