sodium 2-(prop-2-enoylamino)propan-2-yl sulfite

C6H10NNaO4S — CID 141350323

IUPACsodium 2-(prop-2-enoylamino)propan-2-yl sulfite
SMILESC=CC(=O)NC(C)(C)OS(=O)[O-].[Na+]
InChIInChI=1S/C6H11NO4S.Na/c1-4-5(8)7-6(2,3)11-12(9)10;/h4H,1H2,2-3H3,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyKDWMHXKZTGUBHW-UHFFFAOYSA-M
MW215.21 g/mol
LogP-3.16
Rot. Bonds4

About sodium 2-(prop-2-enoylamino)propan-2-yl sulfite

sodium 2-(prop-2-enoylamino)propan-2-yl sulfite (PubChem CID 141350323) has the molecular formula C6H10NNaO4S and a molecular weight of 215.21 g/mol. Its IUPAC name is sodium 2-(prop-2-enoylamino)propan-2-yl sulfite.

Molecular Properties

Compound Namesodium 2-(prop-2-enoylamino)propan-2-yl sulfite
PubChem CID141350323
Molecular FormulaC6H10NNaO4S
Molecular Weight215.21 g/mol
Exact Mass215.02
IUPAC Namesodium 2-(prop-2-enoylamino)propan-2-yl sulfite
SMILESC=CC(=O)NC(C)(C)OS(=O)[O-].[Na+]
InChIInChI=1S/C6H11NO4S.Na/c1-4-5(8)7-6(2,3)11-12(9)10;/h4H,1H2,2-3H3,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyKDWMHXKZTGUBHW-UHFFFAOYSA-M
XLogP-3.16
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 sodium 2-(prop-2-enoylamino)propan-2-yl sulfite?
The IUPAC name of sodium 2-(prop-2-enoylamino)propan-2-yl sulfite (CID 141350323) is sodium 2-(prop-2-enoylamino)propan-2-yl sulfite.
What is the SMILES notation for sodium 2-(prop-2-enoylamino)propan-2-yl sulfite?
The canonical SMILES for sodium 2-(prop-2-enoylamino)propan-2-yl sulfite is C=CC(=O)NC(C)(C)OS(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(prop-2-enoylamino)propan-2-yl sulfite?
The InChIKey is KDWMHXKZTGUBHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO4S.Na/c1-4-5(8)7-6(2,3)11-12(9)10;/h4H,1H2,2-3H3,(H,7,8)(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-(prop-2-enoylamino)propan-2-yl sulfite?
sodium 2-(prop-2-enoylamino)propan-2-yl sulfite has a molecular weight of 215.21 g/mol, XLogP of -3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(prop-2-enoylamino)propan-2-yl sulfite is sourced from PubChem (CID 141350323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).