3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate

C7H16NO3S- — CID 91486415

IUPAC3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate
SMILESCC(C)(CO)NCCCS(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-7(2,6-9)8-4-3-5-12(10)11/h8-9H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyFFCPNCMMVVMIHR-UHFFFAOYSA-M
MW194.28 g/mol
LogP-0.38
Rot. Bonds6

About 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate

3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate (PubChem CID 91486415) has the molecular formula C7H16NO3S- and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate.

Molecular Properties

Compound Name3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate
PubChem CID91486415
Molecular FormulaC7H16NO3S-
Molecular Weight194.28 g/mol
Exact Mass194.09
IUPAC Name3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate
SMILESCC(C)(CO)NCCCS(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-7(2,6-9)8-4-3-5-12(10)11/h8-9H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyFFCPNCMMVVMIHR-UHFFFAOYSA-M
XLogP-0.38
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
CID 134183090
2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid
CID 174988177
3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate
CID 90922271
2-methyl-2-[2-(methylamino)ethylamino]propan-1-ol
CID 132887947
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methylamino]-2-methylpropan-1-ol;methane
CID 158688440
2-(ethylamino)-2-methylpropan-1-ol
CID 15105174
silver dodecane-1-sulfinate
CID 86740193
lithium octadecane-1-sulfinate
CID 23714371
sodium nonane-1-sulfinate
CID 86740195
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
benzoic acid;2-methyl-2-(propylamino)propan-1-ol
CID 23615826
2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methylpropanoic acid
CID 104643937

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate?
The IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate (CID 91486415) is 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate.
What is the SMILES notation for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate?
The canonical SMILES for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate is CC(C)(CO)NCCCS(=O)[O-].
What is the InChIKey of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate?
The InChIKey is FFCPNCMMVVMIHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO3S/c1-7(2,6-9)8-4-3-5-12(10)11/h8-9H,3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate?
3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate has a molecular weight of 194.28 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate is sourced from PubChem (CID 91486415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).