4-methylsulfinylbutan-2-imine

C5H11NOS — CID 123433483

IUPAC4-methylsulfinylbutan-2-imine
SMILES[H]/N=C(\C)CCS(C)=O
InChIInChI=1S/C5H11NOS/c1-5(6)3-4-8(2)7/h6H,3-4H2,1-2H3/b6-5+
InChIKeyDWFGFCUWXJWZGT-AATRIKPKSA-N
MW133.22 g/mol
LogP0.79
Rot. Bonds3

About 4-methylsulfinylbutan-2-imine

4-methylsulfinylbutan-2-imine (PubChem CID 123433483) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is 4-methylsulfinylbutan-2-imine.

Molecular Properties

Compound Name4-methylsulfinylbutan-2-imine
PubChem CID123433483
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Name4-methylsulfinylbutan-2-imine
SMILES[H]/N=C(\C)CCS(C)=O
InChIInChI=1S/C5H11NOS/c1-5(6)3-4-8(2)7/h6H,3-4H2,1-2H3/b6-5+
InChIKeyDWFGFCUWXJWZGT-AATRIKPKSA-N
XLogP0.79
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 50.79
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-methylsulfinylbutan-2-imine?
The IUPAC name of 4-methylsulfinylbutan-2-imine (CID 123433483) is 4-methylsulfinylbutan-2-imine.
What is the SMILES notation for 4-methylsulfinylbutan-2-imine?
The canonical SMILES for 4-methylsulfinylbutan-2-imine is [H]/N=C(\C)CCS(C)=O.
What is the InChIKey of 4-methylsulfinylbutan-2-imine?
The InChIKey is DWFGFCUWXJWZGT-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NOS/c1-5(6)3-4-8(2)7/h6H,3-4H2,1-2H3/b6-5+.
What are the key properties of 4-methylsulfinylbutan-2-imine?
4-methylsulfinylbutan-2-imine has a molecular weight of 133.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinylbutan-2-imine is sourced from PubChem (CID 123433483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).