3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one

C13H13ClN2O2S — CID 66155280

IUPAC3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C13H13ClN2O2S/c1-8(9(2)17)13-15-12(16-18-13)7-19-11-6-4-3-5-10(11)14/h3-6,8H,7H2,1-2H3
InChIKeyXTEIASSZNKPXBW-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.71
Rot. Bonds5

About 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 66155280) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID66155280
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C13H13ClN2O2S/c1-8(9(2)17)13-15-12(16-18-13)7-19-11-6-4-3-5-10(11)14/h3-6,8H,7H2,1-2H3
InChIKeyXTEIASSZNKPXBW-UHFFFAOYSA-N
XLogP3.71
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 66155280) is 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(CSc2ccccc2Cl)no1.
What is the InChIKey of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is XTEIASSZNKPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8(9(2)17)13-15-12(16-18-13)7-19-11-6-4-3-5-10(11)14/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 296.78 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 66155280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).