3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one

C11H14F2N2O2S — CID 65140245

IUPAC3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESO=C(Cc1nc(CSC2CCCC2)no1)C(F)F
InChIInChI=1S/C11H14F2N2O2S/c12-11(13)8(16)5-10-14-9(15-17-10)6-18-7-3-1-2-4-7/h7,11H,1-6H2
InChIKeyJAMFNQZQKGFBOR-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.62
Rot. Bonds6

About 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one

3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (PubChem CID 65140245) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
PubChem CID65140245
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESO=C(Cc1nc(CSC2CCCC2)no1)C(F)F
InChIInChI=1S/C11H14F2N2O2S/c12-11(13)8(16)5-10-14-9(15-17-10)6-18-7-3-1-2-4-7/h7,11H,1-6H2
InChIKeyJAMFNQZQKGFBOR-UHFFFAOYSA-N
XLogP2.62
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65144227
1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344687
[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65141214
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65139161
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65139873
3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-1,1-difluoropropan-2-one
CID 55202191
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 65139112
5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65144228
5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
CID 65139664
2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482965
N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 65140557

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The IUPAC name of 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (CID 65140245) is 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The canonical SMILES for 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one is O=C(Cc1nc(CSC2CCCC2)no1)C(F)F.
What is the InChIKey of 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The InChIKey is JAMFNQZQKGFBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c12-11(13)8(16)5-10-14-9(15-17-10)6-18-7-3-1-2-4-7/h7,11H,1-6H2.
What are the key properties of 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one has a molecular weight of 276.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 65140245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).