5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole

C10H19N2O3PS — CID 90786832

IUPAC5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCCOP(=O)(Cc1nc(C(C)C)ns1)OCC
InChIInChI=1S/C10H19N2O3PS/c1-5-14-16(13,15-6-2)7-9-11-10(8(3)4)12-17-9/h8H,5-7H2,1-4H3
InChIKeyXMPPMCDDXGMNQN-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.43
Rot. Bonds7

About 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole

5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 90786832) has the molecular formula C10H19N2O3PS and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID90786832
Molecular FormulaC10H19N2O3PS
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCCOP(=O)(Cc1nc(C(C)C)ns1)OCC
InChIInChI=1S/C10H19N2O3PS/c1-5-14-16(13,15-6-2)7-9-11-10(8(3)4)12-17-9/h8H,5-7H2,1-4H3
InChIKeyXMPPMCDDXGMNQN-UHFFFAOYSA-N
XLogP3.43
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole (CID 90786832) is 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole is CCOP(=O)(Cc1nc(C(C)C)ns1)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is XMPPMCDDXGMNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O3PS/c1-5-14-16(13,15-6-2)7-9-11-10(8(3)4)12-17-9/h8H,5-7H2,1-4H3.
What are the key properties of 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole?
5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 278.31 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethyl)-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 90786832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).