2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid

C11H25O2PS — CID 146429786

IUPAC2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid
SMILESCCC(C)(OCCC(C)(C)C)P(S)OC
InChIInChI=1S/C11H25O2PS/c1-7-11(5,14(15)12-6)13-9-8-10(2,3)4/h15H,7-9H2,1-6H3
InChIKeyAPGSDCYFVJOHKA-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.45
Rot. Bonds6

About 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid

2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid (PubChem CID 146429786) has the molecular formula C11H25O2PS and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid
PubChem CID146429786
Molecular FormulaC11H25O2PS
Molecular Weight252.36 g/mol
Exact Mass252.13
IUPAC Name2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid
SMILESCCC(C)(OCCC(C)(C)C)P(S)OC
InChIInChI=1S/C11H25O2PS/c1-7-11(5,14(15)12-6)13-9-8-10(2,3)4/h15H,7-9H2,1-6H3
InChIKeyAPGSDCYFVJOHKA-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid?
The IUPAC name of 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid (CID 146429786) is 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid?
The canonical SMILES for 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid is CCC(C)(OCCC(C)(C)C)P(S)OC.
What is the InChIKey of 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid?
The InChIKey is APGSDCYFVJOHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25O2PS/c1-7-11(5,14(15)12-6)13-9-8-10(2,3)4/h15H,7-9H2,1-6H3.
What are the key properties of 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid?
2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid has a molecular weight of 252.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)butan-2-yl-methoxyphosphinothious acid is sourced from PubChem (CID 146429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).