2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole

C12H22NO3PS — CID 86605750

IUPAC2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole
SMILESCCOP(=O)(Cc1csc(C(C)(C)C)n1)OCC
InChIInChI=1S/C12H22NO3PS/c1-6-15-17(14,16-7-2)8-10-9-18-11(13-10)12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyRQQRHARVCTVAJH-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.21
Rot. Bonds6

About 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole

2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole (PubChem CID 86605750) has the molecular formula C12H22NO3PS and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole
PubChem CID86605750
Molecular FormulaC12H22NO3PS
Molecular Weight291.35 g/mol
Exact Mass291.11
IUPAC Name2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole
SMILESCCOP(=O)(Cc1csc(C(C)(C)C)n1)OCC
InChIInChI=1S/C12H22NO3PS/c1-6-15-17(14,16-7-2)8-10-9-18-11(13-10)12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyRQQRHARVCTVAJH-UHFFFAOYSA-N
XLogP4.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole (CID 86605750) is 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole is CCOP(=O)(Cc1csc(C(C)(C)C)n1)OCC.
What is the InChIKey of 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole?
The InChIKey is RQQRHARVCTVAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO3PS/c1-6-15-17(14,16-7-2)8-10-9-18-11(13-10)12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole?
2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole has a molecular weight of 291.35 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole is sourced from PubChem (CID 86605750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).