2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one

C15H14N2O4S — CID 4667854

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C15H14N2O4S/c18-10-3-1-2-4-13(10)22-15-17-16-14(21-15)9-5-6-11-12(7-9)20-8-19-11/h5-7,13H,1-4,8H2
InChIKeyFFZKVCFIPQKAME-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.07
Rot. Bonds3

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 4667854) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID4667854
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C15H14N2O4S/c18-10-3-1-2-4-13(10)22-15-17-16-14(21-15)9-5-6-11-12(7-9)20-8-19-11/h5-7,13H,1-4,8H2
InChIKeyFFZKVCFIPQKAME-UHFFFAOYSA-N
XLogP3.07
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 4667854) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one is O=C1CCCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is FFZKVCFIPQKAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-10-3-1-2-4-13(10)22-15-17-16-14(21-15)9-5-6-11-12(7-9)20-8-19-11/h5-7,13H,1-4,8H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 318.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 4667854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).