acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite

C11H27N2O11S3-3 — CID 159688878

IUPACacetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite
SMILESCC=O.CN(C)C=O.CN(C)S(=O)[O-].COC=O.COS(=O)[O-].CS(=O)[O-]
InChIInChI=1S/C3H7NO.C2H7NO2S.C2H4O2.C2H4O.CH4O3S.CH4O2S/c1-4(2)3-5;1-3(2)6(4)5;1-4-2-3;1-2-3;1-4-5(2)3;1-4(2)3/h3H,1-2H3;1-2H3,(H,4,5);2H,1H3;2H,1H3;1H3,(H,2,3);1H3,(H,2,3)/p-3
InChIKeyHWRNWTQFDBDYNH-UHFFFAOYSA-K
MW459.54 g/mol
LogP-2.04
Rot. Bonds4

About acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite

acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite (PubChem CID 159688878) has the molecular formula C11H27N2O11S3-3 and a molecular weight of 459.54 g/mol. Its IUPAC name is acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite.

Molecular Properties

Compound Nameacetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite
PubChem CID159688878
Molecular FormulaC11H27N2O11S3-3
Molecular Weight459.54 g/mol
Exact Mass459.08
IUPAC Nameacetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite
SMILESCC=O.CN(C)C=O.CN(C)S(=O)[O-].COC=O.COS(=O)[O-].CS(=O)[O-]
InChIInChI=1S/C3H7NO.C2H7NO2S.C2H4O2.C2H4O.CH4O3S.CH4O2S/c1-4(2)3-5;1-3(2)6(4)5;1-4-2-3;1-2-3;1-4-5(2)3;1-4(2)3/h3H,1-2H3;1-2H3,(H,4,5);2H,1H3;2H,1H3;1H3,(H,2,3);1H3,(H,2,3)/p-3
InChIKeyHWRNWTQFDBDYNH-UHFFFAOYSA-K
XLogP-2.04
TPSA196.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[methyl(sulfinato)amino]methane
CID 6415703
magnesium methyl sulfite
CID 88792923
zinc methyl sulfite
CID 88792512
1,1-dimethoxyethane;N,N-dimethylformamide;methylsulfinylmethane
CID 87286102
CID 159352431
CID 159352431
[sulfinato(sulfinatooxy)amino]methane
CID 155136486
methane;methyl formate
CID 162150401
N,N-dimethylformamide;molecular chlorine
CID 86751989
hydron;methyl formate
CID 173190969
pentakis(N,N-dimethylformamide);ethane
CID 54023735
dichloronickel;N,N-dimethylformamide
CID 174793143
N,N-dimethylformamide;trichloroindigane
CID 175009475

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite?
The IUPAC name of acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite (CID 159688878) is acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite.
What is the SMILES notation for acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite?
The canonical SMILES for acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite is CC=O.CN(C)C=O.CN(C)S(=O)[O-].COC=O.COS(=O)[O-].CS(=O)[O-].
What is the InChIKey of acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite?
The InChIKey is HWRNWTQFDBDYNH-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H7NO.C2H7NO2S.C2H4O2.C2H4O.CH4O3S.CH4O2S/c1-4(2)3-5;1-3(2)6(4)5;1-4-2-3;1-2-3;1-4-5(2)3;1-4(2)3/h3H,1-2H3;1-2H3,(H,4,5);2H,1H3;2H,1H3;1H3,(H,2,3);1H3,(H,2,3)/p-3.
What are the key properties of acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite?
acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite has a molecular weight of 459.54 g/mol, XLogP of -2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N,N-dimethylformamide;methanesulfinate;methyl formate;[methyl(sulfinato)amino]methane;methyl sulfite is sourced from PubChem (CID 159688878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).