1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C13H14N2O3S — CID 65143742

IUPAC1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H14N2O3S/c1-17-8-10(16)7-13-14-12(15-18-13)9-19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeySBKFSWAQVCLWDH-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.12
Rot. Bonds7

About 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 65143742) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID65143742
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H14N2O3S/c1-17-8-10(16)7-13-14-12(15-18-13)9-19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeySBKFSWAQVCLWDH-UHFFFAOYSA-N
XLogP2.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66066325
1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344926
1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344520
[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
1-methoxy-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63344557
methyl 5-(phenylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxylate
CID 67266859
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142038
1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65133896
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 63344235

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 65143742) is 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is COCC(=O)Cc1nc(CSc2ccccc2)no1.
What is the InChIKey of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is SBKFSWAQVCLWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-8-10(16)7-13-14-12(15-18-13)9-19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 65143742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).