1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one

C11H10N2OS2 — CID 112677719

IUPAC1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Sc1ncns1
InChIInChI=1S/C11H10N2OS2/c1-2-9(14)8-5-3-4-6-10(8)15-11-12-7-13-16-11/h3-7H,2H2,1H3
InChIKeyUXKXHHFSHLUQOQ-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one

1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one (PubChem CID 112677719) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one
PubChem CID112677719
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Sc1ncns1
InChIInChI=1S/C11H10N2OS2/c1-2-9(14)8-5-3-4-6-10(8)15-11-12-7-13-16-11/h3-7H,2H2,1H3
InChIKeyUXKXHHFSHLUQOQ-UHFFFAOYSA-N
XLogP3.28
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one (CID 112677719) is 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one is CCC(=O)c1ccccc1Sc1ncns1.
What is the InChIKey of 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one?
The InChIKey is UXKXHHFSHLUQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-2-9(14)8-5-3-4-6-10(8)15-11-12-7-13-16-11/h3-7H,2H2,1H3.
What are the key properties of 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one?
1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one has a molecular weight of 250.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 112677719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).