2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine

C15H14N2O2S — CID 79999898

IUPAC2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine
SMILESCSc1ccc(OCc2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C15H14N2O2S/c1-20-11-7-5-10(6-8-11)18-9-14-17-15-12(16)3-2-4-13(15)19-14/h2-8H,9,16H2,1H3
InChIKeyIOICDYZHCONVEM-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.71
Rot. Bonds4

About 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine

2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine (PubChem CID 79999898) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine
PubChem CID79999898
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine
SMILESCSc1ccc(OCc2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C15H14N2O2S/c1-20-11-7-5-10(6-8-11)18-9-14-17-15-12(16)3-2-4-13(15)19-14/h2-8H,9,16H2,1H3
InChIKeyIOICDYZHCONVEM-UHFFFAOYSA-N
XLogP3.71
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79022080
2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79998838
2-[(2-ethoxyphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79997949
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine
CID 82346438
2-[(2-ethylphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79998854
2-(2-methoxyethoxymethyl)-1,3-benzoxazol-4-amine
CID 79998169
2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1,3-benzoxazol-4-amine
CID 112587266
2-[2-[(4-amino-1,3-benzoxazol-2-yl)methoxy]phenyl]ethanol
CID 107712120
2-(2,2-difluoroethoxymethyl)-1,3-benzoxazol-4-amine
CID 82004432
2-methylsulfanyl-5-[(4-methylsulfanylphenoxy)methyl]-1,3,4-oxadiazole
CID 23660996
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
methyl 2-(4-amino-1,3-benzoxazol-2-yl)acetate
CID 131332888

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine (CID 79999898) is 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine is CSc1ccc(OCc2nc3c(N)cccc3o2)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is IOICDYZHCONVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-20-11-7-5-10(6-8-11)18-9-14-17-15-12(16)3-2-4-13(15)19-14/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine?
2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 286.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79999898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).