1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite

C7H16NO6S- — CID 138635010

IUPAC1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite
SMILESCC(CNC(CO)(CO)CO)OS(=O)[O-]
InChIInChI=1S/C7H17NO6S/c1-6(14-15(12)13)2-8-7(3-9,4-10)5-11/h6,8-11H,2-5H2,1H3,(H,12,13)/p-1
InChIKeyMUUSXMRYKCGXOE-UHFFFAOYSA-M
MW242.27 g/mol
LogP-2.51
Rot. Bonds8

About 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite

1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite (PubChem CID 138635010) has the molecular formula C7H16NO6S- and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite.

Molecular Properties

Compound Name1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite
PubChem CID138635010
Molecular FormulaC7H16NO6S-
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite
SMILESCC(CNC(CO)(CO)CO)OS(=O)[O-]
InChIInChI=1S/C7H17NO6S/c1-6(14-15(12)13)2-8-7(3-9,4-10)5-11/h6,8-11H,2-5H2,1H3,(H,12,13)/p-1
InChIKeyMUUSXMRYKCGXOE-UHFFFAOYSA-M
XLogP-2.51
TPSA122.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cyclohexylamino)propan-2-yl] sulfite
CID 174687720
4-methylpentan-2-yl sulfite
CID 57157047
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
1-aminopropan-2-yl sulfite
CID 174396129
2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
CID 107850968
2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 171384753
ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
CID 62517964
1-(2-methylprop-2-enoyloxy)propan-2-yl sulfite
CID 175560298
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate
CID 167409499
2-ethyl-2-(2-methylbutylamino)propane-1,3-diol
CID 103897103
1-hydroxypropyl sulfite
CID 20545655

Frequently Asked Questions

What is the IUPAC name of 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite?
The IUPAC name of 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite (CID 138635010) is 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite.
What is the SMILES notation for 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite?
The canonical SMILES for 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite is CC(CNC(CO)(CO)CO)OS(=O)[O-].
What is the InChIKey of 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite?
The InChIKey is MUUSXMRYKCGXOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO6S/c1-6(14-15(12)13)2-8-7(3-9,4-10)5-11/h6,8-11H,2-5H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite?
1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite has a molecular weight of 242.27 g/mol, XLogP of -2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite is sourced from PubChem (CID 138635010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).