3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid

C15H18N2O4S — CID 23009996

IUPAC3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESCCCCc1nnc(SCCOc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C15H18N2O4S/c1-2-3-7-13-16-17-15(21-13)22-9-8-20-12-6-4-5-11(10-12)14(18)19/h4-6,10H,2-3,7-9H2,1H3,(H,18,19)
InChIKeyWCIWBZMDNWACTP-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.28
Rot. Bonds9

About 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid

3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 23009996) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID23009996
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
SMILESCCCCc1nnc(SCCOc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C15H18N2O4S/c1-2-3-7-13-16-17-15(21-13)22-9-8-20-12-6-4-5-11(10-12)14(18)19/h4-6,10H,2-3,7-9H2,1H3,(H,18,19)
InChIKeyWCIWBZMDNWACTP-UHFFFAOYSA-N
XLogP3.28
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzoic acid
CID 23010044
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010084
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382298
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol
CID 139225506
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid (CID 23009996) is 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid is CCCCc1nnc(SCCOc2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is WCIWBZMDNWACTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-3-7-13-16-17-15(21-13)22-9-8-20-12-6-4-5-11(10-12)14(18)19/h4-6,10H,2-3,7-9H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid?
3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 322.39 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 23009996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).