(4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid

C7H12NO3PS — CID 23118467

IUPAC(4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid
SMILESCC(C)c1csc(CP(=O)(O)O)n1
InChIInChI=1S/C7H12NO3PS/c1-5(2)6-4-13-7(8-6)3-12(9,10)11/h4-5H,3H2,1-2H3,(H2,9,10,11)
InChIKeyPJGUBPZEOFMPSD-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.94
Rot. Bonds3

About (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid

(4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid (PubChem CID 23118467) has the molecular formula C7H12NO3PS and a molecular weight of 221.22 g/mol. Its IUPAC name is (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid.

Molecular Properties

Compound Name(4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid
PubChem CID23118467
Molecular FormulaC7H12NO3PS
Molecular Weight221.22 g/mol
Exact Mass221.03
IUPAC Name(4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid
SMILESCC(C)c1csc(CP(=O)(O)O)n1
InChIInChI=1S/C7H12NO3PS/c1-5(2)6-4-13-7(8-6)3-12(9,10)11/h4-5H,3H2,1-2H3,(H2,9,10,11)
InChIKeyPJGUBPZEOFMPSD-UHFFFAOYSA-N
XLogP1.94
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid?
The IUPAC name of (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid (CID 23118467) is (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid.
What is the SMILES notation for (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid?
The canonical SMILES for (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid is CC(C)c1csc(CP(=O)(O)O)n1.
What is the InChIKey of (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid?
The InChIKey is PJGUBPZEOFMPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO3PS/c1-5(2)6-4-13-7(8-6)3-12(9,10)11/h4-5H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid?
(4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid has a molecular weight of 221.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1,3-thiazol-2-yl)methylphosphonic acid is sourced from PubChem (CID 23118467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).