2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine

C13H16N2O3S — CID 79997794

IUPAC2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CS(=O)C3CCOCC3)nc12
InChIInChI=1S/C13H16N2O3S/c14-10-2-1-3-11-13(10)15-12(18-11)8-19(16)9-4-6-17-7-5-9/h1-3,9H,4-8,14H2
InChIKeyBAGYOGIQTOHSEI-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.84
Rot. Bonds3

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

2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine (PubChem CID 79997794) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
PubChem CID79997794
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CS(=O)C3CCOCC3)nc12
InChIInChI=1S/C13H16N2O3S/c14-10-2-1-3-11-13(10)15-12(18-11)8-19(16)9-4-6-17-7-5-9/h1-3,9H,4-8,14H2
InChIKeyBAGYOGIQTOHSEI-UHFFFAOYSA-N
XLogP1.84
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.84
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-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine (CID 79997794) is 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine is Nc1cccc2oc(CS(=O)C3CCOCC3)nc12.
What is the InChIKey of 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The InChIKey is BAGYOGIQTOHSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-10-2-1-3-11-13(10)15-12(18-11)8-19(16)9-4-6-17-7-5-9/h1-3,9H,4-8,14H2.
What are the key properties of 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine has a molecular weight of 280.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79997794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).