(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C11H13N3OS — CID 106847309

IUPAC(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCSc1ccc(-c2noc([C@H](C)N)n2)cc1
InChIInChI=1S/C11H13N3OS/c1-7(12)11-13-10(14-15-11)8-3-5-9(16-2)6-4-8/h3-7H,12H2,1-2H3/t7-/m0/s1
InChIKeyJFABPXFVMMYCMM-ZETCQYMHSA-N
MW235.31 g/mol
LogP2.48
Rot. Bonds3

About (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 106847309) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID106847309
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCSc1ccc(-c2noc([C@H](C)N)n2)cc1
InChIInChI=1S/C11H13N3OS/c1-7(12)11-13-10(14-15-11)8-3-5-9(16-2)6-4-8/h3-7H,12H2,1-2H3/t7-/m0/s1
InChIKeyJFABPXFVMMYCMM-ZETCQYMHSA-N
XLogP2.48
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847341
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
(1R)-2,2-dimethyl-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 106847396
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106850702
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106849937
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
(1R)-1-[3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 97057783
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
2-methyl-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43625121

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 106847309) is (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is CSc1ccc(-c2noc([C@H](C)N)n2)cc1.
What is the InChIKey of (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is JFABPXFVMMYCMM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7(12)11-13-10(14-15-11)8-3-5-9(16-2)6-4-8/h3-7H,12H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 235.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 106847309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).