4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole

C9H16NO3PS — CID 20767043

IUPAC4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole
SMILESCCOOCc1nc(CP(C)(C)=O)cs1
InChIInChI=1S/C9H16NO3PS/c1-4-12-13-5-9-10-8(7-15-9)6-14(2,3)11/h7H,4-6H2,1-3H3
InChIKeyKXCJCPKNQWXHEC-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.73
Rot. Bonds6

About 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole

4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole (PubChem CID 20767043) has the molecular formula C9H16NO3PS and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole
PubChem CID20767043
Molecular FormulaC9H16NO3PS
Molecular Weight249.27 g/mol
Exact Mass249.06
IUPAC Name4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole
SMILESCCOOCc1nc(CP(C)(C)=O)cs1
InChIInChI=1S/C9H16NO3PS/c1-4-12-13-5-9-10-8(7-15-9)6-14(2,3)11/h7H,4-6H2,1-3H3
InChIKeyKXCJCPKNQWXHEC-UHFFFAOYSA-N
XLogP2.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole?
The IUPAC name of 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole (CID 20767043) is 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole?
The canonical SMILES for 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole is CCOOCc1nc(CP(C)(C)=O)cs1.
What is the InChIKey of 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole?
The InChIKey is KXCJCPKNQWXHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3PS/c1-4-12-13-5-9-10-8(7-15-9)6-14(2,3)11/h7H,4-6H2,1-3H3.
What are the key properties of 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole?
4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole has a molecular weight of 249.27 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylphosphorylmethyl)-2-(ethylperoxymethyl)-1,3-thiazole is sourced from PubChem (CID 20767043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).