[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine

C13H19NOS — CID 62996823

IUPAC[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C13H19NOS/c14-9-11-2-1-3-12(8-11)10-16-13-4-6-15-7-5-13/h1-3,8,13H,4-7,9-10,14H2
InChIKeyYUEYHBRTOQJYQH-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.56
Rot. Bonds4

About [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine

[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine (PubChem CID 62996823) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine
PubChem CID62996823
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C13H19NOS/c14-9-11-2-1-3-12(8-11)10-16-13-4-6-15-7-5-13/h1-3,8,13H,4-7,9-10,14H2
InChIKeyYUEYHBRTOQJYQH-UHFFFAOYSA-N
XLogP2.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine (CID 62996823) is [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine is NCc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine?
The InChIKey is YUEYHBRTOQJYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c14-9-11-2-1-3-12(8-11)10-16-13-4-6-15-7-5-13/h1-3,8,13H,4-7,9-10,14H2.
What are the key properties of [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine?
[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine has a molecular weight of 237.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 62996823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).