2-methylsulfonylethanimine

C3H7NO2S — CID 57084541

IUPAC2-methylsulfonylethanimine
SMILES[H]/N=C/CS(C)(=O)=O
InChIInChI=1S/C3H7NO2S/c1-7(5,6)3-2-4/h2,4H,3H2,1H3/b4-2+
InChIKeyDQJYTUXMJAVHBC-DUXPYHPUSA-N
MW121.16 g/mol
LogP-0.32
Rot. Bonds2

About 2-methylsulfonylethanimine

2-methylsulfonylethanimine (PubChem CID 57084541) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is 2-methylsulfonylethanimine.

Molecular Properties

Compound Name2-methylsulfonylethanimine
PubChem CID57084541
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Name2-methylsulfonylethanimine
SMILES[H]/N=C/CS(C)(=O)=O
InChIInChI=1S/C3H7NO2S/c1-7(5,6)3-2-4/h2,4H,3H2,1H3/b4-2+
InChIKeyDQJYTUXMJAVHBC-DUXPYHPUSA-N
XLogP-0.32
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-methylsulfonylprop-1-ene
CID 173170471
propane-1,3-diimine
CID 18934492
propane;propan-1-imine
CID 175287004
bis(cobalt(3+));hexan-1-imine;trisulfate
CID 86757216
4-iminobutan-2-one
CID 20812331
(E)-1-chloro-4-methylsulfonylbut-2-ene
CID 55303707
2-trimethylsilylethanimine
CID 59906390
4-imino-2-methylbutanal
CID 148810573
(Z)-3-methyl-1-methylsulfonylpent-2-ene
CID 143970798
(E)-4-methylsulfonylbut-2-enenitrile
CID 90046571
CID 169428164
CID 169428164
(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
CID 12572206

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethanimine?
The IUPAC name of 2-methylsulfonylethanimine (CID 57084541) is 2-methylsulfonylethanimine.
What is the SMILES notation for 2-methylsulfonylethanimine?
The canonical SMILES for 2-methylsulfonylethanimine is [H]/N=C/CS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylethanimine?
The InChIKey is DQJYTUXMJAVHBC-DUXPYHPUSA-N. The full InChI is InChI=1S/C3H7NO2S/c1-7(5,6)3-2-4/h2,4H,3H2,1H3/b4-2+.
What are the key properties of 2-methylsulfonylethanimine?
2-methylsulfonylethanimine has a molecular weight of 121.16 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethanimine is sourced from PubChem (CID 57084541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).