N-methyl-2-(oxan-4-ylsulfanyl)ethanamine

C8H17NOS — CID 62991941

IUPACN-methyl-2-(oxan-4-ylsulfanyl)ethanamine
SMILESCNCCSC1CCOCC1
InChIInChI=1S/C8H17NOS/c1-9-4-7-11-8-2-5-10-6-3-8/h8-9H,2-7H2,1H3
InChIKeyFYFXVAPJAQLZKQ-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.12
Rot. Bonds4

About N-methyl-2-(oxan-4-ylsulfanyl)ethanamine

N-methyl-2-(oxan-4-ylsulfanyl)ethanamine (PubChem CID 62991941) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is N-methyl-2-(oxan-4-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(oxan-4-ylsulfanyl)ethanamine
PubChem CID62991941
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC NameN-methyl-2-(oxan-4-ylsulfanyl)ethanamine
SMILESCNCCSC1CCOCC1
InChIInChI=1S/C8H17NOS/c1-9-4-7-11-8-2-5-10-6-3-8/h8-9H,2-7H2,1H3
InChIKeyFYFXVAPJAQLZKQ-UHFFFAOYSA-N
XLogP1.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(oxan-4-ylsulfanyl)ethanamine?
The IUPAC name of N-methyl-2-(oxan-4-ylsulfanyl)ethanamine (CID 62991941) is N-methyl-2-(oxan-4-ylsulfanyl)ethanamine.
What is the SMILES notation for N-methyl-2-(oxan-4-ylsulfanyl)ethanamine?
The canonical SMILES for N-methyl-2-(oxan-4-ylsulfanyl)ethanamine is CNCCSC1CCOCC1.
What is the InChIKey of N-methyl-2-(oxan-4-ylsulfanyl)ethanamine?
The InChIKey is FYFXVAPJAQLZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-9-4-7-11-8-2-5-10-6-3-8/h8-9H,2-7H2,1H3.
What are the key properties of N-methyl-2-(oxan-4-ylsulfanyl)ethanamine?
N-methyl-2-(oxan-4-ylsulfanyl)ethanamine has a molecular weight of 175.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(oxan-4-ylsulfanyl)ethanamine is sourced from PubChem (CID 62991941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).