1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol

C11H25NO2S — CID 63966699

IUPAC1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCSCCCNCC(O)COC(C)(C)C
InChIInChI=1S/C11H25NO2S/c1-11(2,3)14-9-10(13)8-12-6-5-7-15-4/h10,12-13H,5-9H2,1-4H3
InChIKeyULZZTMIVOQBICM-UHFFFAOYSA-N
MW235.39 g/mol
LogP1.51
Rot. Bonds8

About 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol

1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol (PubChem CID 63966699) has the molecular formula C11H25NO2S and a molecular weight of 235.39 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol
PubChem CID63966699
Molecular FormulaC11H25NO2S
Molecular Weight235.39 g/mol
Exact Mass235.16
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCSCCCNCC(O)COC(C)(C)C
InChIInChI=1S/C11H25NO2S/c1-11(2,3)14-9-10(13)8-12-6-5-7-15-4/h10,12-13H,5-9H2,1-4H3
InChIKeyULZZTMIVOQBICM-UHFFFAOYSA-N
XLogP1.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol (CID 63966699) is 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol is CSCCCNCC(O)COC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol?
The InChIKey is ULZZTMIVOQBICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO2S/c1-11(2,3)14-9-10(13)8-12-6-5-7-15-4/h10,12-13H,5-9H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol?
1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol has a molecular weight of 235.39 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-3-(3-methylsulfanylpropylamino)propan-2-ol is sourced from PubChem (CID 63966699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).