[2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite

C8H14NO4S- — CID 91444746

IUPAC[2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite
SMILESC=C(C)C(=O)NC(C)(C)COS(=O)[O-]
InChIInChI=1S/C8H15NO4S/c1-6(2)7(10)9-8(3,4)5-13-14(11)12/h1,5H2,2-4H3,(H,9,10)(H,11,12)/p-1
InChIKeyXHUQRRBXAPKKCJ-UHFFFAOYSA-M
MW220.27 g/mol
LogP0.27
Rot. Bonds5

About [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite

[2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite (PubChem CID 91444746) has the molecular formula C8H14NO4S- and a molecular weight of 220.27 g/mol. Its IUPAC name is [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite.

Molecular Properties

Compound Name[2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite
PubChem CID91444746
Molecular FormulaC8H14NO4S-
Molecular Weight220.27 g/mol
Exact Mass220.06
IUPAC Name[2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite
SMILESC=C(C)C(=O)NC(C)(C)COS(=O)[O-]
InChIInChI=1S/C8H15NO4S/c1-6(2)7(10)9-8(3,4)5-13-14(11)12/h1,5H2,2-4H3,(H,9,10)(H,11,12)/p-1
InChIKeyXHUQRRBXAPKKCJ-UHFFFAOYSA-M
XLogP0.27
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite?
The IUPAC name of [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite (CID 91444746) is [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite.
What is the SMILES notation for [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite?
The canonical SMILES for [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite is C=C(C)C(=O)NC(C)(C)COS(=O)[O-].
What is the InChIKey of [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite?
The InChIKey is XHUQRRBXAPKKCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO4S/c1-6(2)7(10)9-8(3,4)5-13-14(11)12/h1,5H2,2-4H3,(H,9,10)(H,11,12)/p-1.
What are the key properties of [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite?
[2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite has a molecular weight of 220.27 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2-methylprop-2-enoylamino)propyl] sulfite is sourced from PubChem (CID 91444746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).