2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one

C15H18N2O2S — CID 66099302

IUPAC2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CSc2ccccc2C)no1
InChIInChI=1S/C15H18N2O2S/c1-4-12(18)11(3)15-16-14(17-19-15)9-20-13-8-6-5-7-10(13)2/h5-8,11H,4,9H2,1-3H3
InChIKeyRTKLOHDYPVFDML-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.75
Rot. Bonds6

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

2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 66099302) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID66099302
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CSc2ccccc2C)no1
InChIInChI=1S/C15H18N2O2S/c1-4-12(18)11(3)15-16-14(17-19-15)9-20-13-8-6-5-7-10(13)2/h5-8,11H,4,9H2,1-3H3
InChIKeyRTKLOHDYPVFDML-UHFFFAOYSA-N
XLogP3.75
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66096157
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66144889
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482113
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65138258
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 66099302) is 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(CSc2ccccc2C)no1.
What is the InChIKey of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is RTKLOHDYPVFDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-12(18)11(3)15-16-14(17-19-15)9-20-13-8-6-5-7-10(13)2/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 290.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 66099302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).