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

C15H15FN2O2S — CID 66064165

IUPAC2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCCCC1c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C15H15FN2O2S/c16-10-5-7-11(8-6-10)21-9-14-17-15(20-18-14)12-3-1-2-4-13(12)19/h5-8,12H,1-4,9H2
InChIKeySDIXRJXFGXSYPI-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.73
Rot. Bonds4

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

2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 66064165) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID66064165
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCCCC1c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C15H15FN2O2S/c16-10-5-7-11(8-6-10)21-9-14-17-15(20-18-14)12-3-1-2-4-13(12)19/h5-8,12H,1-4,9H2
InChIKeySDIXRJXFGXSYPI-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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Related Compounds

(3S)-3-[benzenesulfonyl-fluoro-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one
CID 67266976
3-[Benzenesulfonyl-fluoro-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-one
CID 67267956
3-[2-(Benzenesulfonyl)ethyl]-5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 50844280
3-[2-(Benzenesulfonyl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 50844311
2-[3-[(3-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344786
2-[3-[(2-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345247
2-[3-[(3,5-Difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345501
2-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63346633
2-[3-[(2,4-Difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 64561043
1,1,1-Trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65143598
1,1,1-Trifluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65143647
1,1-Difluoro-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65143788

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 66064165) is 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is O=C1CCCCC1c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is SDIXRJXFGXSYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-10-5-7-11(8-6-10)21-9-14-17-15(20-18-14)12-3-1-2-4-13(12)19/h5-8,12H,1-4,9H2.
What are the key properties of 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
2-[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 2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 66064165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).