[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid

C13H30NO5PS2 — CID 90872779

IUPAC[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid
SMILESCC(C)CCS(=O)CCCS(=O)CCC(C)(C)OP(N)(=O)O
InChIInChI=1S/C13H30NO5PS2/c1-12(2)6-10-21(17)8-5-9-22(18)11-7-13(3,4)19-20(14,15)16/h12H,5-11H2,1-4H3,(H3,14,15,16)
InChIKeyMOBZSHGLQBZXBK-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.16
Rot. Bonds12

About [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid

[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid (PubChem CID 90872779) has the molecular formula C13H30NO5PS2 and a molecular weight of 375.49 g/mol. Its IUPAC name is [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid.

Molecular Properties

Compound Name[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid
PubChem CID90872779
Molecular FormulaC13H30NO5PS2
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid
SMILESCC(C)CCS(=O)CCCS(=O)CCC(C)(C)OP(N)(=O)O
InChIInChI=1S/C13H30NO5PS2/c1-12(2)6-10-21(17)8-5-9-22(18)11-7-13(3,4)19-20(14,15)16/h12H,5-11H2,1-4H3,(H3,14,15,16)
InChIKeyMOBZSHGLQBZXBK-UHFFFAOYSA-N
XLogP2.16
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid?
The IUPAC name of [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid (CID 90872779) is [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid.
What is the SMILES notation for [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid?
The canonical SMILES for [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid is CC(C)CCS(=O)CCCS(=O)CCC(C)(C)OP(N)(=O)O.
What is the InChIKey of [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid?
The InChIKey is MOBZSHGLQBZXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30NO5PS2/c1-12(2)6-10-21(17)8-5-9-22(18)11-7-13(3,4)19-20(14,15)16/h12H,5-11H2,1-4H3,(H3,14,15,16).
What are the key properties of [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid?
[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid has a molecular weight of 375.49 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid is sourced from PubChem (CID 90872779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).