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

C14H16N2O2S — CID 66096157

IUPAC3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(CSc2ccccc2C)no1
InChIInChI=1S/C14H16N2O2S/c1-9-6-4-5-7-12(9)19-8-13-15-14(18-16-13)10(2)11(3)17/h4-7,10H,8H2,1-3H3
InChIKeyKJHWUUJBELCUKC-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.36
Rot. Bonds5

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

3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 66096157) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID66096157
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(CSc2ccccc2C)no1
InChIInChI=1S/C14H16N2O2S/c1-9-6-4-5-7-12(9)19-8-13-15-14(18-16-13)10(2)11(3)17/h4-7,10H,8H2,1-3H3
InChIKeyKJHWUUJBELCUKC-UHFFFAOYSA-N
XLogP3.36
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66099302
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66147724
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482113
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66144889
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
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
(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 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 66096157) is 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(CSc2ccccc2C)no1.
What is the InChIKey of 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is KJHWUUJBELCUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-6-4-5-7-12(9)19-8-13-15-14(18-16-13)10(2)11(3)17/h4-7,10H,8H2,1-3H3.
What are the key properties of 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 276.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 66096157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).