N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine

C6H15NO2S — CID 123573680

IUPACN-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine
SMILESCCCC=S(=O)(O)NCC
InChIInChI=1S/C6H15NO2S/c1-3-5-6-10(8,9)7-4-2/h6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyFXDLNYXBHNDABZ-UHFFFAOYSA-N
MW165.26 g/mol
LogP0.87
Rot. Bonds4

About N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine

N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine (PubChem CID 123573680) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine.

Molecular Properties

Compound NameN-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine
PubChem CID123573680
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC NameN-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine
SMILESCCCC=S(=O)(O)NCC
InChIInChI=1S/C6H15NO2S/c1-3-5-6-10(8,9)7-4-2/h6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyFXDLNYXBHNDABZ-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine?
The IUPAC name of N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine (CID 123573680) is N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine.
What is the SMILES notation for N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine?
The canonical SMILES for N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine is CCCC=S(=O)(O)NCC.
What is the InChIKey of N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine?
The InChIKey is FXDLNYXBHNDABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-3-5-6-10(8,9)7-4-2/h6H,3-5H2,1-2H3,(H2,7,8,9).
What are the key properties of N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine?
N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine has a molecular weight of 165.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylidene-hydroxy-oxo-λ6-sulfanyl)ethanamine is sourced from PubChem (CID 123573680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).