3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid

C4H12NO2PS2 — CID 87844485

IUPAC3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid
SMILESCSP(=O)(O)SCCCN
InChIInChI=1S/C4H12NO2PS2/c1-9-8(6,7)10-4-2-3-5/h2-5H2,1H3,(H,6,7)
InChIKeyPYVMRISGAWFRIU-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.53
Rot. Bonds5

About 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid

3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid (PubChem CID 87844485) has the molecular formula C4H12NO2PS2 and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid.

Molecular Properties

Compound Name3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid
PubChem CID87844485
Molecular FormulaC4H12NO2PS2
Molecular Weight201.25 g/mol
Exact Mass201.00
IUPAC Name3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid
SMILESCSP(=O)(O)SCCCN
InChIInChI=1S/C4H12NO2PS2/c1-9-8(6,7)10-4-2-3-5/h2-5H2,1H3,(H,6,7)
InChIKeyPYVMRISGAWFRIU-UHFFFAOYSA-N
XLogP1.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid?
The IUPAC name of 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid (CID 87844485) is 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid.
What is the SMILES notation for 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid?
The canonical SMILES for 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid is CSP(=O)(O)SCCCN.
What is the InChIKey of 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid?
The InChIKey is PYVMRISGAWFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12NO2PS2/c1-9-8(6,7)10-4-2-3-5/h2-5H2,1H3,(H,6,7).
What are the key properties of 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid?
3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid has a molecular weight of 201.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropylsulfanyl(methylsulfanyl)phosphinic acid is sourced from PubChem (CID 87844485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).