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

C7H12NO4S- — CID 57252620

IUPAC[2-methyl-2-(prop-2-enoylamino)propyl] sulfite
SMILESC=CC(=O)NC(C)(C)COS(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-12-13(10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11)/p-1
InChIKeyLYKHOLAMKFGPOF-UHFFFAOYSA-M
MW206.24 g/mol
LogP-0.12
Rot. Bonds5

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

[2-methyl-2-(prop-2-enoylamino)propyl] sulfite (PubChem CID 57252620) has the molecular formula C7H12NO4S- and a molecular weight of 206.24 g/mol. Its IUPAC name is [2-methyl-2-(prop-2-enoylamino)propyl] sulfite.

Molecular Properties

Compound Name[2-methyl-2-(prop-2-enoylamino)propyl] sulfite
PubChem CID57252620
Molecular FormulaC7H12NO4S-
Molecular Weight206.24 g/mol
Exact Mass206.05
IUPAC Name[2-methyl-2-(prop-2-enoylamino)propyl] sulfite
SMILESC=CC(=O)NC(C)(C)COS(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-12-13(10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11)/p-1
InChIKeyLYKHOLAMKFGPOF-UHFFFAOYSA-M
XLogP-0.12
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.12
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-(prop-2-enoylamino)propyl] sulfite?
The IUPAC name of [2-methyl-2-(prop-2-enoylamino)propyl] sulfite (CID 57252620) is [2-methyl-2-(prop-2-enoylamino)propyl] sulfite.
What is the SMILES notation for [2-methyl-2-(prop-2-enoylamino)propyl] sulfite?
The canonical SMILES for [2-methyl-2-(prop-2-enoylamino)propyl] sulfite is C=CC(=O)NC(C)(C)COS(=O)[O-].
What is the InChIKey of [2-methyl-2-(prop-2-enoylamino)propyl] sulfite?
The InChIKey is LYKHOLAMKFGPOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-12-13(10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11)/p-1.
What are the key properties of [2-methyl-2-(prop-2-enoylamino)propyl] sulfite?
[2-methyl-2-(prop-2-enoylamino)propyl] sulfite has a molecular weight of 206.24 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(prop-2-enoylamino)propyl] sulfite is sourced from PubChem (CID 57252620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).