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

C15H16N2O3S — CID 106473918

IUPAC3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1ccc(SCc2noc(C3COCCC3=O)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)21-9-14-16-15(20-17-14)12-8-19-7-6-13(12)18/h2-5,12H,6-9H2,1H3
InChIKeyUREBNZDAINPXQD-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.74
Rot. Bonds4

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

3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 106473918) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID106473918
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1ccc(SCc2noc(C3COCCC3=O)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)21-9-14-16-15(20-17-14)12-8-19-7-6-13(12)18/h2-5,12H,6-9H2,1H3
InChIKeyUREBNZDAINPXQD-UHFFFAOYSA-N
XLogP2.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 66064165
N-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66264900
3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743508
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
CID 79215857
3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107504613
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473824
3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473984
3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 82904775
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 66039920
3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473998

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 106473918) is 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one is Cc1ccc(SCc2noc(C3COCCC3=O)n2)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is UREBNZDAINPXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)21-9-14-16-15(20-17-14)12-8-19-7-6-13(12)18/h2-5,12H,6-9H2,1H3.
What are the key properties of 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 304.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 106473918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).