azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane

C12H30NO2PS2 — CID 163360675

IUPACazanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCC(C)CC(C)OP(=S)([S-])OC(C)CC(C)C.[NH4+]
InChIInChI=1S/C12H27O2PS2.H3N/c1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4;/h9-12H,7-8H2,1-6H3,(H,16,17);1H3
InChIKeyRZHZLFKZQUUAHX-UHFFFAOYSA-N
MW315.49 g/mol
LogP5.04
Rot. Bonds8

About azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane

azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 163360675) has the molecular formula C12H30NO2PS2 and a molecular weight of 315.49 g/mol. Its IUPAC name is azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Nameazanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
PubChem CID163360675
Molecular FormulaC12H30NO2PS2
Molecular Weight315.49 g/mol
Exact Mass315.15
IUPAC Nameazanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCC(C)CC(C)OP(=S)([S-])OC(C)CC(C)C.[NH4+]
InChIInChI=1S/C12H27O2PS2.H3N/c1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4;/h9-12H,7-8H2,1-6H3,(H,16,17);1H3
InChIKeyRZHZLFKZQUUAHX-UHFFFAOYSA-N
XLogP5.04
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

antimony(3+);tris(di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane)
CID 21199895
dihydroxy-(4-methylpentan-2-yloxy)-sulfanylidene-lambda5-phosphane
CID 10241836
butan-2-yloxy-(4-methylpentan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 22833363
trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
CID 160846660
zinc bis(di(propan-2-yloxy)-sulfanylidene-sulfido-lambda5-phosphane)
CID 12896172
2-methyl-4-[methyl-[methyl(4-methylpentan-2-yloxy)phosphoryl]oxyphosphoryl]oxypentane
CID 600299
2-[ethyl(fluoro)phosphoryl]oxy-4-methylpentane
CID 574770
copper bis(bis(2-methylpropoxy)-sulfanylidene-sulfido-λ5-phosphane)
CID 87595607
zinc bis(bis(2-methylpropoxy)-sulfanylidene-sulfido-λ5-phosphane)
CID 12504431
bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate
CID 121277546
dimethyl-bis(4-methylpentan-2-yloxy)silane
CID 91733276
O-(4-methylpentan-2-yl) methanethioate
CID 87569042

Frequently Asked Questions

What is the IUPAC name of azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane (CID 163360675) is azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane is CC(C)CC(C)OP(=S)([S-])OC(C)CC(C)C.[NH4+].
What is the InChIKey of azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is RZHZLFKZQUUAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O2PS2.H3N/c1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4;/h9-12H,7-8H2,1-6H3,(H,16,17);1H3.
What are the key properties of azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 315.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 163360675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).