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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Related Compounds

3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
2-(3,3-dimethylbutoxy)-2-ethylbutan-1-amine
CID 65051289
2-(3,3-dimethylbutoxy)-2-methylbutan-1-ol
CID 90988843
ethane;1-methoxy-3,3-dimethylbutane
CID 143141249
3,3-dimethyl-1-sulfanyloxybutane
CID 140639628
3,3-diethyl-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane
CID 89254911
2-(3,3-dimethylbutoxy)-2-methylpropan-1-ol
CID 123870350
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
3-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 123257231
3,3-dimethylbutyl phosphite
CID 21251795
3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane
CID 123970700
2-amino-2-(3,3-dimethylbutoxy)propanal
CID 174246951

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).