3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate

C7H16NO3S- — CID 90922271

IUPAC3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate
SMILESCCC(CO)NCCCS(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-2-7(6-9)8-4-3-5-12(10)11/h7-9H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyFXUVNDXBXPGHNT-UHFFFAOYSA-M
MW194.28 g/mol
LogP-0.38
Rot. Bonds7

About 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate

3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate (PubChem CID 90922271) has the molecular formula C7H16NO3S- and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate.

Molecular Properties

Compound Name3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate
PubChem CID90922271
Molecular FormulaC7H16NO3S-
Molecular Weight194.28 g/mol
Exact Mass194.09
IUPAC Name3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate
SMILESCCC(CO)NCCCS(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-2-7(6-9)8-4-3-5-12(10)11/h7-9H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyFXUVNDXBXPGHNT-UHFFFAOYSA-M
XLogP-0.38
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

(2S)-2-(pentylamino)butan-1-ol
CID 28724748
2-(decylamino)butan-1-ol
CID 60668820
(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol
CID 103088479
2-(4,4,4-trifluorobutylamino)butan-1-ol
CID 115513538
(2S)-2-ethyl-5-[[(2R)-1-hydroxybutan-2-yl]amino]pentan-1-ol;dihydrochloride
CID 169424210
(2R)-2-(3-phenylpropylamino)butan-1-ol
CID 28724554
(2S)-2-[2-[[(2S)-1-aminobutan-2-yl]amino]ethylamino]butan-1-ol
CID 101136942
3-(1-hydroxybutan-2-ylamino)propanamide
CID 43389836
(2R)-2-[2-(propylamino)ethylamino]butan-1-ol
CID 126512717
3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfinate
CID 91486415
2-(2-phenylethylamino)butan-1-ol
CID 17157372
ethane-1,2-diol;2-(2-hydroxyethylamino)butan-1-ol;naphthalene
CID 67124964

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate?
The IUPAC name of 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate (CID 90922271) is 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate.
What is the SMILES notation for 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate?
The canonical SMILES for 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate is CCC(CO)NCCCS(=O)[O-].
What is the InChIKey of 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate?
The InChIKey is FXUVNDXBXPGHNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO3S/c1-2-7(6-9)8-4-3-5-12(10)11/h7-9H,2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate?
3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate has a molecular weight of 194.28 g/mol, XLogP of -0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate is sourced from PubChem (CID 90922271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).