pentan-3-ylsulfanylmethylphosphonic acid

C6H15O3PS — CID 57236728

IUPACpentan-3-ylsulfanylmethylphosphonic acid
SMILESCCC(CC)SCP(=O)(O)O
InChIInChI=1S/C6H15O3PS/c1-3-6(4-2)11-5-10(7,8)9/h6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyJUAKUNIQPCOCHI-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.04
Rot. Bonds5

About pentan-3-ylsulfanylmethylphosphonic acid

pentan-3-ylsulfanylmethylphosphonic acid (PubChem CID 57236728) has the molecular formula C6H15O3PS and a molecular weight of 198.22 g/mol. Its IUPAC name is pentan-3-ylsulfanylmethylphosphonic acid.

Molecular Properties

Compound Namepentan-3-ylsulfanylmethylphosphonic acid
PubChem CID57236728
Molecular FormulaC6H15O3PS
Molecular Weight198.22 g/mol
Exact Mass198.05
IUPAC Namepentan-3-ylsulfanylmethylphosphonic acid
SMILESCCC(CC)SCP(=O)(O)O
InChIInChI=1S/C6H15O3PS/c1-3-6(4-2)11-5-10(7,8)9/h6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyJUAKUNIQPCOCHI-UHFFFAOYSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentan-3-ylsulfanylmethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-ylsulfanylmethylphosphonic acid
CID 87564093
1-hydroxypropylphosphonic acid
CID 12625401
[(1S)-1-aminopropyl]phosphonic acid
CID 6994862
dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate
CID 172782020
ethylphosphonic acid;phosphoric acid
CID 87124135
ethylphosphonic acid;zirconium
CID 161117919
nonan-3-ylphosphonic acid
CID 151472369
(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid
CID 87389718
1-dimethylphosphorylpropan-1-ol
CID 59649408
ethyl(trimethyl)phosphanium;methylphosphonic acid;hydroiodide
CID 175282651
sodium;ethylphosphonic acid;hydride
CID 173023675
(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid
CID 14064014

Frequently Asked Questions

What is the IUPAC name of pentan-3-ylsulfanylmethylphosphonic acid?
The IUPAC name of pentan-3-ylsulfanylmethylphosphonic acid (CID 57236728) is pentan-3-ylsulfanylmethylphosphonic acid.
What is the SMILES notation for pentan-3-ylsulfanylmethylphosphonic acid?
The canonical SMILES for pentan-3-ylsulfanylmethylphosphonic acid is CCC(CC)SCP(=O)(O)O.
What is the InChIKey of pentan-3-ylsulfanylmethylphosphonic acid?
The InChIKey is JUAKUNIQPCOCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O3PS/c1-3-6(4-2)11-5-10(7,8)9/h6H,3-5H2,1-2H3,(H2,7,8,9).
What are the key properties of pentan-3-ylsulfanylmethylphosphonic acid?
pentan-3-ylsulfanylmethylphosphonic acid has a molecular weight of 198.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-ylsulfanylmethylphosphonic acid is sourced from PubChem (CID 57236728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).