propan-2-ylsulfanylmethylphosphonic acid

C4H11O3PS — CID 87564093

IUPACpropan-2-ylsulfanylmethylphosphonic acid
SMILESCC(C)SCP(=O)(O)O
InChIInChI=1S/C4H11O3PS/c1-4(2)9-3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyCEQHYHYLJPMZQW-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.26
Rot. Bonds3

About propan-2-ylsulfanylmethylphosphonic acid

propan-2-ylsulfanylmethylphosphonic acid (PubChem CID 87564093) has the molecular formula C4H11O3PS and a molecular weight of 170.17 g/mol. Its IUPAC name is propan-2-ylsulfanylmethylphosphonic acid.

Molecular Properties

Compound Namepropan-2-ylsulfanylmethylphosphonic acid
PubChem CID87564093
Molecular FormulaC4H11O3PS
Molecular Weight170.17 g/mol
Exact Mass170.02
IUPAC Namepropan-2-ylsulfanylmethylphosphonic acid
SMILESCC(C)SCP(=O)(O)O
InChIInChI=1S/C4H11O3PS/c1-4(2)9-3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyCEQHYHYLJPMZQW-UHFFFAOYSA-N
XLogP1.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentan-3-ylsulfanylmethylphosphonic acid
CID 57236728
phosphoric acid;2-(propan-2-yldisulfanyl)propane
CID 174843225
bis(propan-2-ylsulfanyl)phosphinic acid
CID 12518112
[(2R)-1-phosphonopropan-2-yl]phosphonic acid
CID 7566477
1-phosphonopropan-2-ylphosphonic acid
CID 22023450
[(2R)-2-aminopropyl]phosphonic acid
CID 92524852
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
azane;hydroxymethylphosphonic acid
CID 175028252
[(1R)-1-aminoethyl]phosphonic acid;hydrochloride
CID 88516256
heptadecan-2-ylphosphonic acid
CID 86620819
decan-2-ylphosphonic acid
CID 22076607
octan-2-ylphosphonic acid
CID 18365588

Frequently Asked Questions

What is the IUPAC name of propan-2-ylsulfanylmethylphosphonic acid?
The IUPAC name of propan-2-ylsulfanylmethylphosphonic acid (CID 87564093) is propan-2-ylsulfanylmethylphosphonic acid.
What is the SMILES notation for propan-2-ylsulfanylmethylphosphonic acid?
The canonical SMILES for propan-2-ylsulfanylmethylphosphonic acid is CC(C)SCP(=O)(O)O.
What is the InChIKey of propan-2-ylsulfanylmethylphosphonic acid?
The InChIKey is CEQHYHYLJPMZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O3PS/c1-4(2)9-3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of propan-2-ylsulfanylmethylphosphonic acid?
propan-2-ylsulfanylmethylphosphonic acid has a molecular weight of 170.17 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-ylsulfanylmethylphosphonic acid is sourced from PubChem (CID 87564093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).