4-aminobutylsulfanylphosphonic acid

C4H12NO3PS — CID 18756979

IUPAC4-aminobutylsulfanylphosphonic acid
SMILESNCCCCSP(=O)(O)O
InChIInChI=1S/C4H12NO3PS/c5-3-1-2-4-10-9(6,7)8/h1-5H2,(H2,6,7,8)
InChIKeyWGHYENDOORSFQF-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.55
Rot. Bonds5

About 4-aminobutylsulfanylphosphonic acid

4-aminobutylsulfanylphosphonic acid (PubChem CID 18756979) has the molecular formula C4H12NO3PS and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-aminobutylsulfanylphosphonic acid.

Molecular Properties

Compound Name4-aminobutylsulfanylphosphonic acid
PubChem CID18756979
Molecular FormulaC4H12NO3PS
Molecular Weight185.18 g/mol
Exact Mass185.03
IUPAC Name4-aminobutylsulfanylphosphonic acid
SMILESNCCCCSP(=O)(O)O
InChIInChI=1S/C4H12NO3PS/c5-3-1-2-4-10-9(6,7)8/h1-5H2,(H2,6,7,8)
InChIKeyWGHYENDOORSFQF-UHFFFAOYSA-N
XLogP0.55
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.55
H-Bond Donors ≤ 53
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-aminobutylsulfanylphosphonic acid?
The IUPAC name of 4-aminobutylsulfanylphosphonic acid (CID 18756979) is 4-aminobutylsulfanylphosphonic acid.
What is the SMILES notation for 4-aminobutylsulfanylphosphonic acid?
The canonical SMILES for 4-aminobutylsulfanylphosphonic acid is NCCCCSP(=O)(O)O.
What is the InChIKey of 4-aminobutylsulfanylphosphonic acid?
The InChIKey is WGHYENDOORSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12NO3PS/c5-3-1-2-4-10-9(6,7)8/h1-5H2,(H2,6,7,8).
What are the key properties of 4-aminobutylsulfanylphosphonic acid?
4-aminobutylsulfanylphosphonic acid has a molecular weight of 185.18 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutylsulfanylphosphonic acid is sourced from PubChem (CID 18756979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).