1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol

C13H28N2O2S — CID 114173841

IUPAC1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol
SMILESCC(C)COCC(O)CNCCN1CCSCC1
InChIInChI=1S/C13H28N2O2S/c1-12(2)10-17-11-13(16)9-14-3-4-15-5-7-18-8-6-15/h12-14,16H,3-11H2,1-2H3
InChIKeyMXGKBQBYWPQADK-UHFFFAOYSA-N
MW276.45 g/mol
LogP0.66
Rot. Bonds9

About 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol

1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol (PubChem CID 114173841) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol
PubChem CID114173841
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol
SMILESCC(C)COCC(O)CNCCN1CCSCC1
InChIInChI=1S/C13H28N2O2S/c1-12(2)10-17-11-13(16)9-14-3-4-15-5-7-18-8-6-15/h12-14,16H,3-11H2,1-2H3
InChIKeyMXGKBQBYWPQADK-UHFFFAOYSA-N
XLogP0.66
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-thiomorpholin-4-ylethylamino)propane-1,2-diol
CID 106325271
1-(2-methylcyclohexyl)oxy-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol
CID 106325720
1-(oxolan-2-ylmethoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol
CID 106325500
1-(3-methylbutylamino)-3-(2-methylpropoxy)propan-2-ol
CID 60633825
1-(2-methoxyethoxy)-3-(2-morpholin-4-ylethylamino)propan-2-ol
CID 106989208
5-[[2-hydroxy-3-(2-methylpropoxy)propyl]amino]pentan-1-ol
CID 107317305
1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669637
1-(methoxyamino)-3-(2-methylpropoxy)propan-2-ol
CID 60702508
1-(2-methylpropoxy)-3-(3-propoxypropylamino)propan-2-ol
CID 82943587
1-[2-[2-[2-[[2-hydroxy-3-(2-methylpropoxy)propyl]amino]ethoxy]ethoxy]ethylamino]-3-propoxypropan-2-ol
CID 146475954
1-[2-(diethylamino)ethylamino]-3-(2-methylpropoxy)propan-2-ol
CID 60632995
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 102905545

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol?
The IUPAC name of 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol (CID 114173841) is 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol is CC(C)COCC(O)CNCCN1CCSCC1.
What is the InChIKey of 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol?
The InChIKey is MXGKBQBYWPQADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-12(2)10-17-11-13(16)9-14-3-4-15-5-7-18-8-6-15/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol?
1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol has a molecular weight of 276.45 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)-3-(2-thiomorpholin-4-ylethylamino)propan-2-ol is sourced from PubChem (CID 114173841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).