N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine

C6H15NO2S — CID 56611451

IUPACN-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine
SMILESCCC=S(=O)(O)NCCC
InChIInChI=1S/C6H15NO2S/c1-3-5-7-10(8,9)6-4-2/h6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyRZLYLRBTZNNHEZ-UHFFFAOYSA-N
MW165.26 g/mol
LogP0.87
Rot. Bonds4

About N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine

N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine (PubChem CID 56611451) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine
PubChem CID56611451
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC NameN-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine
SMILESCCC=S(=O)(O)NCCC
InChIInChI=1S/C6H15NO2S/c1-3-5-7-10(8,9)6-4-2/h6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyRZLYLRBTZNNHEZ-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-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine?
The IUPAC name of N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine (CID 56611451) is N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine.
What is the SMILES notation for N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine?
The canonical SMILES for N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine is CCC=S(=O)(O)NCCC.
What is the InChIKey of N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine?
The InChIKey is RZLYLRBTZNNHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-3-5-7-10(8,9)6-4-2/h6H,3-5H2,1-2H3,(H2,7,8,9).
What are the key properties of N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine?
N-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine 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-(hydroxy-oxo-propylidene-λ6-sulfanyl)propan-1-amine is sourced from PubChem (CID 56611451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).