[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine

C12H14N2O2S — CID 63647898

IUPAC[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
SMILESCSc1ccccc1OCc1cc(CN)no1
InChIInChI=1S/C12H14N2O2S/c1-17-12-5-3-2-4-11(12)15-8-10-6-9(7-13)14-16-10/h2-6H,7-8,13H2,1H3
InChIKeyYYNYPPBUALDUPQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.43
Rot. Bonds5

About [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine

[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine (PubChem CID 63647898) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
PubChem CID63647898
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
SMILESCSc1ccccc1OCc1cc(CN)no1
InChIInChI=1S/C12H14N2O2S/c1-17-12-5-3-2-4-11(12)15-8-10-6-9(7-13)14-16-10/h2-6H,7-8,13H2,1H3
InChIKeyYYNYPPBUALDUPQ-UHFFFAOYSA-N
XLogP2.43
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63649744
[5-[(2-ethyl-6-methyl-3-pyridinyl)oxymethyl]-1,2-oxazol-3-yl]methanamine
CID 103175605
[(3R)-3-methylpiperidin-1-yl]-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 25379228
[5-[(4-chloro-2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 62458540
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 115402782
N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 24792134
N-[(2-methoxyphenyl)methyl]-N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 42595324
N-[(1R)-1-(furan-2-yl)ethyl]-N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 95211220
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42190643
3-methyl-5-[[2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]methyl]-1,2-oxazole
CID 2192631
2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
CID 63647950
[5-[(3-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 63877646

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
The IUPAC name of [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine (CID 63647898) is [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine is CSc1ccccc1OCc1cc(CN)no1.
What is the InChIKey of [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
The InChIKey is YYNYPPBUALDUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-17-12-5-3-2-4-11(12)15-8-10-6-9(7-13)14-16-10/h2-6H,7-8,13H2,1H3.
What are the key properties of [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine has a molecular weight of 250.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 63647898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).