[3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite

C10H20NO5S- — CID 57219518

IUPAC[3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite
SMILESC=CCOCC(O)CNCC(C)COS(=O)[O-]
InChIInChI=1S/C10H21NO5S/c1-3-4-15-8-10(12)6-11-5-9(2)7-16-17(13)14/h3,9-12H,1,4-8H2,2H3,(H,13,14)/p-1
InChIKeyHLGWNZJESSIRKW-UHFFFAOYSA-M
MW266.34 g/mol
LogP-0.41
Rot. Bonds11

About [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite

[3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite (PubChem CID 57219518) has the molecular formula C10H20NO5S- and a molecular weight of 266.34 g/mol. Its IUPAC name is [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite.

Molecular Properties

Compound Name[3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite
PubChem CID57219518
Molecular FormulaC10H20NO5S-
Molecular Weight266.34 g/mol
Exact Mass266.11
IUPAC Name[3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite
SMILESC=CCOCC(O)CNCC(C)COS(=O)[O-]
InChIInChI=1S/C10H21NO5S/c1-3-4-15-8-10(12)6-11-5-9(2)7-16-17(13)14/h3,9-12H,1,4-8H2,2H3,(H,13,14)/p-1
InChIKeyHLGWNZJESSIRKW-UHFFFAOYSA-M
XLogP-0.41
TPSA90.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Propanol, 1,1'-iminobis(3-allyloxy-
CID 96205
2-Propanol, 1-((1,1-dimethylethyl)amino)-3-(2-propenyloxy)-
CID 3067042
1-(Butylamino)-3-prop-2-enoxypropan-2-ol
CID 316364
1-[(3-Methoxypropyl)amino]-3-[(prop-2-en-1-yl)oxy]propan-2-ol
CID 295412
1-Allyloxy-3-methylamino-propan-2-ol
CID 3152610
1-(2-Hydroxyethylamino)-3-prop-2-enoxypropan-2-ol
CID 12521259
1-(Ethylamino)-3-prop-2-enoxypropan-2-ol
CID 15323045
But-1-ene;1-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 17774236
1-(2-Methylbutylamino)-3-prop-2-enoxypropan-2-ol
CID 20730053
(2-Hydroxy-3-prop-2-enoxypropyl)-(2-methylbutyl)azanium
CID 20730092
1-Allyloxy-3-n-propylamino-2-propanol
CID 21430399
1-But-2-enoxy-3-(methylamino)propan-2-ol
CID 58583733

Frequently Asked Questions

What is the IUPAC name of [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite?
The IUPAC name of [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite (CID 57219518) is [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite.
What is the SMILES notation for [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite?
The canonical SMILES for [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite is C=CCOCC(O)CNCC(C)COS(=O)[O-].
What is the InChIKey of [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite?
The InChIKey is HLGWNZJESSIRKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21NO5S/c1-3-4-15-8-10(12)6-11-5-9(2)7-16-17(13)14/h3,9-12H,1,4-8H2,2H3,(H,13,14)/p-1.
What are the key properties of [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite?
[3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite has a molecular weight of 266.34 g/mol, XLogP of -0.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-2-methylpropyl] sulfite is sourced from PubChem (CID 57219518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).