[3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite

C7H12NO4S- — CID 57203397

IUPAC[3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite
SMILESC=CNC(=O)C(C)(C)COS(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-4-8-6(9)7(2,3)5-12-13(10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11)/p-1
InChIKeyXTZFYLBTRWIFJS-UHFFFAOYSA-M
MW206.24 g/mol
LogP0.08
Rot. Bonds5

About [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite

[3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite (PubChem CID 57203397) has the molecular formula C7H12NO4S- and a molecular weight of 206.24 g/mol. Its IUPAC name is [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite.

Molecular Properties

Compound Name[3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite
PubChem CID57203397
Molecular FormulaC7H12NO4S-
Molecular Weight206.24 g/mol
Exact Mass206.05
IUPAC Name[3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite
SMILESC=CNC(=O)C(C)(C)COS(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-4-8-6(9)7(2,3)5-12-13(10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11)/p-1
InChIKeyXTZFYLBTRWIFJS-UHFFFAOYSA-M
XLogP0.08
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 ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-azaniumyl-2-methylpropyl) sulfite
CID 3776556
(2-methyl-2-nitropropyl) sulfite
CID 174843146
sodium 2-(prop-2-enoylamino)propan-2-yl sulfite
CID 141350323
3-oxopent-4-enyl sulfite
CID 91149708
2-methoxycarbonyloxyethyl sulfite
CID 118684459
potassium;hydride;[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfite
CID 174951476
3-(2,2-dimethyl-3-oxopent-4-enoxy)-N-(2-ethoxyethyl)-2,2-dimethylpropanamide
CID 177062543
hydrogen sulfite;methyl prop-2-enoate
CID 174688508
[(E)-2-methylbut-2-enyl] sulfite
CID 118684399
N-ethenyl-2-methylidenebutanamide
CID 151420666
2-ethenoxyethyl sulfite
CID 174365194
2-aminoacetic acid;tert-butyl N-ethenylcarbamate
CID 87790423

Frequently Asked Questions

What is the IUPAC name of [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite?
The IUPAC name of [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite (CID 57203397) is [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite.
What is the SMILES notation for [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite?
The canonical SMILES for [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite is C=CNC(=O)C(C)(C)COS(=O)[O-].
What is the InChIKey of [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite?
The InChIKey is XTZFYLBTRWIFJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S/c1-4-8-6(9)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 [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite?
[3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite has a molecular weight of 206.24 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite is sourced from PubChem (CID 57203397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).