N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine

C12H23NO2S — CID 106495892

IUPACN-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESC1COC(CSCCNCC2CCOC2)C1
InChIInChI=1S/C12H23NO2S/c1-2-12(15-5-1)10-16-7-4-13-8-11-3-6-14-9-11/h11-13H,1-10H2
InChIKeyCPNVNIXEPHBLET-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.52
Rot. Bonds7

About N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine

N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine (PubChem CID 106495892) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
PubChem CID106495892
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESC1COC(CSCCNCC2CCOC2)C1
InChIInChI=1S/C12H23NO2S/c1-2-12(15-5-1)10-16-7-4-13-8-11-3-6-14-9-11/h11-13H,1-10H2
InChIKeyCPNVNIXEPHBLET-UHFFFAOYSA-N
XLogP1.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

N-(oxolan-3-ylmethyl)-2-propylsulfanylethanamine
CID 62579243
N-(oxan-2-ylmethyl)-1-(oxolan-3-yl)methanamine
CID 61038711
1-[(3R)-oxan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 93449844
N'-methyl-N'-(oxan-2-ylmethyl)-N-(oxolan-3-ylmethyl)ethane-1,2-diamine
CID 62555829
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine
CID 106495895
2-(2-methyloxolan-3-yl)sulfanyl-N-(oxolan-3-ylmethyl)ethanamine
CID 107756876
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
2-methylsulfanyl-N-(oxolan-2-ylmethyl)ethanamine
CID 60683831
3-[2-(oxan-2-ylmethylamino)ethylsulfanyl]propan-1-ol
CID 106310371
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
N-(oxolan-3-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine
CID 115887244

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine (CID 106495892) is N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine is C1COC(CSCCNCC2CCOC2)C1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The InChIKey is CPNVNIXEPHBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-12(15-5-1)10-16-7-4-13-8-11-3-6-14-9-11/h11-13H,1-10H2.
What are the key properties of N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine has a molecular weight of 245.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 106495892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).