N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine

C7H11NOS — CID 122450289

IUPACN-[(E)-4-methylsulfinylbut-3-enyl]ethenimine
SMILESC=C=NCC/C=C/S(C)=O
InChIInChI=1S/C7H11NOS/c1-3-8-6-4-5-7-10(2)9/h5,7H,1,4,6H2,2H3/b7-5+
InChIKeyAGHKBXARCOGLJD-FNORWQNLSA-N
MW157.24 g/mol
LogP1.12
Rot. Bonds4

About N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine

N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine (PubChem CID 122450289) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine.

Molecular Properties

Compound NameN-[(E)-4-methylsulfinylbut-3-enyl]ethenimine
PubChem CID122450289
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC NameN-[(E)-4-methylsulfinylbut-3-enyl]ethenimine
SMILESC=C=NCC/C=C/S(C)=O
InChIInChI=1S/C7H11NOS/c1-3-8-6-4-5-7-10(2)9/h5,7H,1,4,6H2,2H3/b7-5+
InChIKeyAGHKBXARCOGLJD-FNORWQNLSA-N
XLogP1.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine?
The IUPAC name of N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine (CID 122450289) is N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine.
What is the SMILES notation for N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine?
The canonical SMILES for N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine is C=C=NCC/C=C/S(C)=O.
What is the InChIKey of N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine?
The InChIKey is AGHKBXARCOGLJD-FNORWQNLSA-N. The full InChI is InChI=1S/C7H11NOS/c1-3-8-6-4-5-7-10(2)9/h5,7H,1,4,6H2,2H3/b7-5+.
What are the key properties of N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine?
N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine has a molecular weight of 157.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-methylsulfinylbut-3-enyl]ethenimine is sourced from PubChem (CID 122450289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).