(E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine

C7H10ClNO2S — CID 173471869

IUPAC(E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine
SMILESC=C(Cl)N=C/C(=C\C)S(C)(=O)=O
InChIInChI=1S/C7H10ClNO2S/c1-4-7(12(3,10)11)5-9-6(2)8/h4-5H,2H2,1,3H3/b7-4+,9-5?
InChIKeyUGBIEJWOXGZVDT-YOMGYKRFSA-N
MW207.68 g/mol
LogP1.72
Rot. Bonds3

About (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine

(E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine (PubChem CID 173471869) has the molecular formula C7H10ClNO2S and a molecular weight of 207.68 g/mol. Its IUPAC name is (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine
PubChem CID173471869
Molecular FormulaC7H10ClNO2S
Molecular Weight207.68 g/mol
Exact Mass207.01
IUPAC Name(E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine
SMILESC=C(Cl)N=C/C(=C\C)S(C)(=O)=O
InChIInChI=1S/C7H10ClNO2S/c1-4-7(12(3,10)11)5-9-6(2)8/h4-5H,2H2,1,3H3/b7-4+,9-5?
InChIKeyUGBIEJWOXGZVDT-YOMGYKRFSA-N
XLogP1.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine?
The IUPAC name of (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine (CID 173471869) is (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine.
What is the SMILES notation for (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine?
The canonical SMILES for (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine is C=C(Cl)N=C/C(=C\C)S(C)(=O)=O.
What is the InChIKey of (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine?
The InChIKey is UGBIEJWOXGZVDT-YOMGYKRFSA-N. The full InChI is InChI=1S/C7H10ClNO2S/c1-4-7(12(3,10)11)5-9-6(2)8/h4-5H,2H2,1,3H3/b7-4+,9-5?.
What are the key properties of (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine?
(E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine has a molecular weight of 207.68 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-chloroethenyl)-2-methylsulfonylbut-2-en-1-imine is sourced from PubChem (CID 173471869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).