1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine

C13H16N2OS — CID 64661934

IUPAC1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine
SMILESCc1cc(CSc2cccc(C(C)N)c2)on1
InChIInChI=1S/C13H16N2OS/c1-9-6-12(16-15-9)8-17-13-5-3-4-11(7-13)10(2)14/h3-7,10H,8,14H2,1-2H3
InChIKeyKVZJWIPQJIMIHI-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.30
Rot. Bonds4

About 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine

1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine (PubChem CID 64661934) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine
PubChem CID64661934
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine
SMILESCc1cc(CSc2cccc(C(C)N)c2)on1
InChIInChI=1S/C13H16N2OS/c1-9-6-12(16-15-9)8-17-13-5-3-4-11(7-13)10(2)14/h3-7,10H,8,14H2,1-2H3
InChIKeyKVZJWIPQJIMIHI-UHFFFAOYSA-N
XLogP3.30
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79148845
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 114934306
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 43304322
1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 64661930
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64777752
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
CID 64662516
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]ethanol
CID 64666367
N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64666320

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine (CID 64661934) is 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine is Cc1cc(CSc2cccc(C(C)N)c2)on1.
What is the InChIKey of 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is KVZJWIPQJIMIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-6-12(16-15-9)8-17-13-5-3-4-11(7-13)10(2)14/h3-7,10H,8,14H2,1-2H3.
What are the key properties of 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine?
1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 248.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 64661934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).