8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one

C14H24N2O4S — CID 75510426

IUPAC8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one
SMILESCCS(=O)(=O)CCc1noc(CCCCCCC(C)=O)n1
InChIInChI=1S/C14H24N2O4S/c1-3-21(18,19)11-10-13-15-14(20-16-13)9-7-5-4-6-8-12(2)17/h3-11H2,1-2H3
InChIKeyBBCXIVQWXBLPTE-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.13
Rot. Bonds11

About 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one

8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one (PubChem CID 75510426) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one.

Molecular Properties

Compound Name8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one
PubChem CID75510426
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one
SMILESCCS(=O)(=O)CCc1noc(CCCCCCC(C)=O)n1
InChIInChI=1S/C14H24N2O4S/c1-3-21(18,19)11-10-13-15-14(20-16-13)9-7-5-4-6-8-12(2)17/h3-11H2,1-2H3
InChIKeyBBCXIVQWXBLPTE-UHFFFAOYSA-N
XLogP2.13
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one with MolForge

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Related Compounds

2-[5-(7-oxooctyl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide
CID 75524613
1-(5-ethyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955452
N-[(5-nonyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 65427563
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558
N,N-diethyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 51076743
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
3-(5-undecyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 65428333
4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191511
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 106815759
5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62596472
4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63892563
N-(5-undecyl-1,2,4-oxadiazol-3-yl)acetamide
CID 101166747

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
The IUPAC name of 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one (CID 75510426) is 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one.
What is the SMILES notation for 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
The canonical SMILES for 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one is CCS(=O)(=O)CCc1noc(CCCCCCC(C)=O)n1.
What is the InChIKey of 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
The InChIKey is BBCXIVQWXBLPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-3-21(18,19)11-10-13-15-14(20-16-13)9-7-5-4-6-8-12(2)17/h3-11H2,1-2H3.
What are the key properties of 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one has a molecular weight of 316.42 g/mol, XLogP of 2.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]octan-2-one is sourced from PubChem (CID 75510426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).