4-propylsulfinylbutan-2-imine

C7H15NOS — CID 90986054

IUPAC4-propylsulfinylbutan-2-imine
SMILES[H]/N=C(\C)CCS(=O)CCC
InChIInChI=1S/C7H15NOS/c1-3-5-10(9)6-4-7(2)8/h8H,3-6H2,1-2H3/b8-7+
InChIKeyXYUJGLNNXOTXLH-BQYQJAHWSA-N
MW161.27 g/mol
LogP1.57
Rot. Bonds5

About 4-propylsulfinylbutan-2-imine

4-propylsulfinylbutan-2-imine (PubChem CID 90986054) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is 4-propylsulfinylbutan-2-imine.

Molecular Properties

Compound Name4-propylsulfinylbutan-2-imine
PubChem CID90986054
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name4-propylsulfinylbutan-2-imine
SMILES[H]/N=C(\C)CCS(=O)CCC
InChIInChI=1S/C7H15NOS/c1-3-5-10(9)6-4-7(2)8/h8H,3-6H2,1-2H3/b8-7+
InChIKeyXYUJGLNNXOTXLH-BQYQJAHWSA-N
XLogP1.57
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfinylbutan-2-imine?
The IUPAC name of 4-propylsulfinylbutan-2-imine (CID 90986054) is 4-propylsulfinylbutan-2-imine.
What is the SMILES notation for 4-propylsulfinylbutan-2-imine?
The canonical SMILES for 4-propylsulfinylbutan-2-imine is [H]/N=C(\C)CCS(=O)CCC.
What is the InChIKey of 4-propylsulfinylbutan-2-imine?
The InChIKey is XYUJGLNNXOTXLH-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H15NOS/c1-3-5-10(9)6-4-7(2)8/h8H,3-6H2,1-2H3/b8-7+.
What are the key properties of 4-propylsulfinylbutan-2-imine?
4-propylsulfinylbutan-2-imine has a molecular weight of 161.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfinylbutan-2-imine is sourced from PubChem (CID 90986054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).