[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol

C13H27NO2S — CID 82965927

IUPAC[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol
SMILESCOCCN(CC1(CS)CCOCC1)C(C)C
InChIInChI=1S/C13H27NO2S/c1-12(2)14(6-9-15-3)10-13(11-17)4-7-16-8-5-13/h12,17H,4-11H2,1-3H3
InChIKeyOORYGMKVEZFOGD-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.07
Rot. Bonds7

About [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol

[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol (PubChem CID 82965927) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol.

Molecular Properties

Compound Name[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol
PubChem CID82965927
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol
SMILESCOCCN(CC1(CS)CCOCC1)C(C)C
InChIInChI=1S/C13H27NO2S/c1-12(2)14(6-9-15-3)10-13(11-17)4-7-16-8-5-13/h12,17H,4-11H2,1-3H3
InChIKeyOORYGMKVEZFOGD-UHFFFAOYSA-N
XLogP2.07
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol with MolForge

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Related Compounds

[3-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxolan-3-yl]methanol
CID 82953185
N-[[3-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 82952519
N-[[4-(aminomethyl)oxan-4-yl]methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 62390646
N-[[3-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-3-yl]methyl]propan-2-amine
CID 82952450
[1-[[2-methoxyethyl(propan-2-yl)amino]methyl]-4-methylcyclohexyl]methanol
CID 82952946
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol
CID 112667555
N-(2-methoxyethyl)-N-[[1-(methylaminomethyl)cyclohexyl]methyl]propan-2-amine
CID 82953013
N-[[4-(aminomethyl)oxan-4-yl]methyl]-N-propan-2-ylpentan-1-amine
CID 62392039
4-amino-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
CID 82948017
4-[[1-cyclopropylethyl(2-methoxyethyl)amino]methyl]oxan-4-amine
CID 113280948
N-ethyl-1-methoxy-N-[[4-(methylaminomethyl)oxan-4-yl]methyl]propan-2-amine
CID 62390798
N-[[1-[[2-methoxyethyl(propan-2-yl)amino]methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
CID 82941124

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
The IUPAC name of [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol (CID 82965927) is [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol.
What is the SMILES notation for [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
The canonical SMILES for [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol is COCCN(CC1(CS)CCOCC1)C(C)C.
What is the InChIKey of [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
The InChIKey is OORYGMKVEZFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-12(2)14(6-9-15-3)10-13(11-17)4-7-16-8-5-13/h12,17H,4-11H2,1-3H3.
What are the key properties of [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol?
[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol has a molecular weight of 261.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxan-4-yl]methanethiol is sourced from PubChem (CID 82965927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).