N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide

C7H12NO4S- — CID 58969286

IUPACN-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)(C)CSOO[O-]
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13-12-11-10/h4,10H,1,5H2,2-3H3,(H,8,9)/p-1
InChIKeyLTLSTCIMFUGGLH-UHFFFAOYSA-M
MW206.24 g/mol
LogP-0.06
Rot. Bonds6

About N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide

N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide (PubChem CID 58969286) has the molecular formula C7H12NO4S- and a molecular weight of 206.24 g/mol. Its IUPAC name is N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide
PubChem CID58969286
Molecular FormulaC7H12NO4S-
Molecular Weight206.24 g/mol
Exact Mass206.05
IUPAC NameN-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)(C)CSOO[O-]
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13-12-11-10/h4,10H,1,5H2,2-3H3,(H,8,9)/p-1
InChIKeyLTLSTCIMFUGGLH-UHFFFAOYSA-M
XLogP-0.06
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947
N-(4-methoxy-2,4-dimethylpentan-2-yl)prop-2-enamide
CID 166835322
N-tert-butylprop-2-enamide;sulfane
CID 158648389
[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
CID 150077242
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
trimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium chloride
CID 11775668
CID 174301773
CID 174301773
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
N-tert-butylprop-2-enamide;N-methylmethanamine;hydrochloride
CID 173206543
N-(2-methyl-1-triethoxysilylpropan-2-yl)prop-2-enamide
CID 58085096

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide?
The IUPAC name of N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide (CID 58969286) is N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide?
The canonical SMILES for N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide is C=CC(=O)NC(C)(C)CSOO[O-].
What is the InChIKey of N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide?
The InChIKey is LTLSTCIMFUGGLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13-12-11-10/h4,10H,1,5H2,2-3H3,(H,8,9)/p-1.
What are the key properties of N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide?
N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide has a molecular weight of 206.24 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-oxidoperoxysulfanylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 58969286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).