4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

C15H15FN2O2S — CID 66064360

IUPAC4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(CSc3ccc(F)cc3)no2)CC1
InChIInChI=1S/C15H15FN2O2S/c16-11-3-7-13(8-4-11)21-9-14-17-15(20-18-14)10-1-5-12(19)6-2-10/h3-4,7-8,10H,1-2,5-6,9H2
InChIKeyGUKLRNOTTQUUPT-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.73
Rot. Bonds4

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

4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 66064360) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID66064360
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(CSc3ccc(F)cc3)no2)CC1
InChIInChI=1S/C15H15FN2O2S/c16-11-3-7-13(8-4-11)21-9-14-17-15(20-18-14)10-1-5-12(19)6-2-10/h3-4,7-8,10H,1-2,5-6,9H2
InChIKeyGUKLRNOTTQUUPT-UHFFFAOYSA-N
XLogP3.73
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 66064360) is 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is O=C1CCC(c2nc(CSc3ccc(F)cc3)no2)CC1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is GUKLRNOTTQUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-11-3-7-13(8-4-11)21-9-14-17-15(20-18-14)10-1-5-12(19)6-2-10/h3-4,7-8,10H,1-2,5-6,9H2.
What are the key properties of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 306.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 66064360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).