2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine

C13H16N2O2S — CID 79999073

IUPAC2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CSC3CCOCC3)oc2c1
InChIInChI=1S/C13H16N2O2S/c14-9-1-2-11-12(7-9)17-13(15-11)8-18-10-3-5-16-6-4-10/h1-2,7,10H,3-6,8,14H2
InChIKeyJXEFFGGKGJQVGN-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.82
Rot. Bonds3

About 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine

2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine (PubChem CID 79999073) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
PubChem CID79999073
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CSC3CCOCC3)oc2c1
InChIInChI=1S/C13H16N2O2S/c14-9-1-2-11-12(7-9)17-13(15-11)8-18-10-3-5-16-6-4-10/h1-2,7,10H,3-6,8,14H2
InChIKeyJXEFFGGKGJQVGN-UHFFFAOYSA-N
XLogP2.82
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine (CID 79999073) is 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(CSC3CCOCC3)oc2c1.
What is the InChIKey of 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
The InChIKey is JXEFFGGKGJQVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-9-1-2-11-12(7-9)17-13(15-11)8-18-10-3-5-16-6-4-10/h1-2,7,10H,3-6,8,14H2.
What are the key properties of 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine has a molecular weight of 264.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79999073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).