[4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine

C13H19NO2S — CID 81332801

IUPAC[4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine
SMILESNCc1ccc(CS(=O)C2CCOCC2)cc1
InChIInChI=1S/C13H19NO2S/c14-9-11-1-3-12(4-2-11)10-17(15)13-5-7-16-8-6-13/h1-4,13H,5-10,14H2
InChIKeyYYJIPJZDXHOUHE-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.57
Rot. Bonds4

About [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine

[4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine (PubChem CID 81332801) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine
PubChem CID81332801
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name[4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine
SMILESNCc1ccc(CS(=O)C2CCOCC2)cc1
InChIInChI=1S/C13H19NO2S/c14-9-11-1-3-12(4-2-11)10-17(15)13-5-7-16-8-6-13/h1-4,13H,5-10,14H2
InChIKeyYYJIPJZDXHOUHE-UHFFFAOYSA-N
XLogP1.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine?
The IUPAC name of [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine (CID 81332801) is [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine?
The canonical SMILES for [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine is NCc1ccc(CS(=O)C2CCOCC2)cc1.
What is the InChIKey of [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine?
The InChIKey is YYJIPJZDXHOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c14-9-11-1-3-12(4-2-11)10-17(15)13-5-7-16-8-6-13/h1-4,13H,5-10,14H2.
What are the key properties of [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine?
[4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine has a molecular weight of 253.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-ylsulfinylmethyl)phenyl]methanamine is sourced from PubChem (CID 81332801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).