2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine

C12H23NO2S — CID 62989463

IUPAC2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESC(CSC1CCOCC1)NCC1CCOC1
InChIInChI=1S/C12H23NO2S/c1-5-15-10-11(1)9-13-4-8-16-12-2-6-14-7-3-12/h11-13H,1-10H2
InChIKeyLOVZCIDZBGCNLK-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.52
Rot. Bonds6

About 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine

2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 62989463) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID62989463
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESC(CSC1CCOCC1)NCC1CCOC1
InChIInChI=1S/C12H23NO2S/c1-5-15-10-11(1)9-13-4-8-16-12-2-6-14-7-3-12/h11-13H,1-10H2
InChIKeyLOVZCIDZBGCNLK-UHFFFAOYSA-N
XLogP1.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine (CID 62989463) is 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine is C(CSC1CCOCC1)NCC1CCOC1.
What is the InChIKey of 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is LOVZCIDZBGCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-5-15-10-11(1)9-13-4-8-16-12-2-6-14-7-3-12/h11-13H,1-10H2.
What are the key properties of 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine?
2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 245.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanyl)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 62989463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).