2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine

C11H13N3O2S — CID 96663966

IUPAC2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
SMILESCSc1nnc(-c2cccc(OCCN)c2)o1
InChIInChI=1S/C11H13N3O2S/c1-17-11-14-13-10(16-11)8-3-2-4-9(7-8)15-6-5-12/h2-4,7H,5-6,12H2,1H3
InChIKeyHHVMAXDLAMSTSF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.80
Rot. Bonds5

About 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine

2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine (PubChem CID 96663966) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine.

Molecular Properties

Compound Name2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
PubChem CID96663966
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
SMILESCSc1nnc(-c2cccc(OCCN)c2)o1
InChIInChI=1S/C11H13N3O2S/c1-17-11-14-13-10(16-11)8-3-2-4-9(7-8)15-6-5-12/h2-4,7H,5-6,12H2,1H3
InChIKeyHHVMAXDLAMSTSF-UHFFFAOYSA-N
XLogP1.80
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 91675556
2-(3-bromophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 82488242
2-[3-(5,6-dimethyl-1,2,4-triazin-3-yl)phenoxy]ethanamine
CID 82478568
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39357852
2-[3-(4-methyl-1,2,4-triazol-3-yl)phenoxy]ethanamine
CID 82472180
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861528
2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
CID 62919503
methyl 5-(3-propoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618867
2-(3,4-dimethoxyphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112780389
4-[5-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,4-oxadiazol-2-yl]-N-methylaniline
CID 44548111
2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 140843380
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
The IUPAC name of 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine (CID 96663966) is 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine.
What is the SMILES notation for 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
The canonical SMILES for 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine is CSc1nnc(-c2cccc(OCCN)c2)o1.
What is the InChIKey of 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
The InChIKey is HHVMAXDLAMSTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-17-11-14-13-10(16-11)8-3-2-4-9(7-8)15-6-5-12/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine has a molecular weight of 251.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine is sourced from PubChem (CID 96663966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).