4-aminobutylsulfanyl-hydroxy-oxophosphanium

C4H11NO2PS+ — CID 57445603

IUPAC4-aminobutylsulfanyl-hydroxy-oxophosphanium
SMILESNCCCCS[P+](=O)O
InChIInChI=1S/C4H10NO2PS/c5-3-1-2-4-9-8(6)7/h1-5H2/p+1
InChIKeyQYABYIDUONDLCH-UHFFFAOYSA-O
MW168.18 g/mol
LogP1.11
Rot. Bonds5

About 4-aminobutylsulfanyl-hydroxy-oxophosphanium

4-aminobutylsulfanyl-hydroxy-oxophosphanium (PubChem CID 57445603) has the molecular formula C4H11NO2PS+ and a molecular weight of 168.18 g/mol. Its IUPAC name is 4-aminobutylsulfanyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name4-aminobutylsulfanyl-hydroxy-oxophosphanium
PubChem CID57445603
Molecular FormulaC4H11NO2PS+
Molecular Weight168.18 g/mol
Exact Mass168.02
IUPAC Name4-aminobutylsulfanyl-hydroxy-oxophosphanium
SMILESNCCCCS[P+](=O)O
InChIInChI=1S/C4H10NO2PS/c5-3-1-2-4-9-8(6)7/h1-5H2/p+1
InChIKeyQYABYIDUONDLCH-UHFFFAOYSA-O
XLogP1.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutylsulfanyl-hydroxy-oxophosphanium?
The IUPAC name of 4-aminobutylsulfanyl-hydroxy-oxophosphanium (CID 57445603) is 4-aminobutylsulfanyl-hydroxy-oxophosphanium.
What is the SMILES notation for 4-aminobutylsulfanyl-hydroxy-oxophosphanium?
The canonical SMILES for 4-aminobutylsulfanyl-hydroxy-oxophosphanium is NCCCCS[P+](=O)O.
What is the InChIKey of 4-aminobutylsulfanyl-hydroxy-oxophosphanium?
The InChIKey is QYABYIDUONDLCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H10NO2PS/c5-3-1-2-4-9-8(6)7/h1-5H2/p+1.
What are the key properties of 4-aminobutylsulfanyl-hydroxy-oxophosphanium?
4-aminobutylsulfanyl-hydroxy-oxophosphanium has a molecular weight of 168.18 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutylsulfanyl-hydroxy-oxophosphanium is sourced from PubChem (CID 57445603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).