di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane

C18H45O3P3S3 — CID 157488607

IUPACdi(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane
SMILESCC(C)P(=O)(O)C(C)C.CC(C)P(=S)(S)C(C)C.CC(C)P(O)(=S)C(C)C
InChIInChI=1S/C6H15O2P.C6H15OPS.C6H15PS2/c1-5(2)9(7,8)6(3)4;1-5(2)8(7,9)6(3)4;1-5(2)7(8,9)6(3)4/h5-6H,1-4H3,(H,7,8);5-6H,1-4H3,(H,7,9);5-6H,1-4H3,(H,8,9)
InChIKeyBWZUWQPTPVPUQO-UHFFFAOYSA-N
MW498.68 g/mol
LogP7.39
Rot. Bonds6

About di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane

di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane (PubChem CID 157488607) has the molecular formula C18H45O3P3S3 and a molecular weight of 498.68 g/mol. Its IUPAC name is di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedi(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane
PubChem CID157488607
Molecular FormulaC18H45O3P3S3
Molecular Weight498.68 g/mol
Exact Mass498.17
IUPAC Namedi(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane
SMILESCC(C)P(=O)(O)C(C)C.CC(C)P(=S)(S)C(C)C.CC(C)P(O)(=S)C(C)C
InChIInChI=1S/C6H15O2P.C6H15OPS.C6H15PS2/c1-5(2)9(7,8)6(3)4;1-5(2)8(7,9)6(3)4;1-5(2)7(8,9)6(3)4/h5-6H,1-4H3,(H,7,8);5-6H,1-4H3,(H,7,9);5-6H,1-4H3,(H,8,9)
InChIKeyBWZUWQPTPVPUQO-UHFFFAOYSA-N
XLogP7.39
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

di(propan-2-yl)phosphinic acid;ethane;bis(hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane);propan-2-ylphosphonic acid
CID 162151729
di(propan-2-yl)phosphinic acid;lanthanum
CID 174826410
ethanol;sulfanylphosphonic acid;trihydroxy(sulfanylidene)-λ5-phosphane
CID 87962194
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
azane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 175740324
azane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 23205543
methylphosphonic acid;2-propan-2-ylsulfonylpropane
CID 87563498
[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate
CID 59471498
aminophosphonic acid;dihydroxy-methyl-sulfanylidene-λ5-phosphane
CID 90199354
zinc;bis(2-methanidylpropane);phosphoric acid
CID 157060921
dimethylphosphinic acid;hydroxy-dimethyl-sulfanylidene-λ5-phosphane;methane;methylphosphonic acid
CID 159434045
trisodium;propan-2-ol;phosphate
CID 174993570

Frequently Asked Questions

What is the IUPAC name of di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane?
The IUPAC name of di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane (CID 157488607) is di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane is CC(C)P(=O)(O)C(C)C.CC(C)P(=S)(S)C(C)C.CC(C)P(O)(=S)C(C)C.
What is the InChIKey of di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane?
The InChIKey is BWZUWQPTPVPUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O2P.C6H15OPS.C6H15PS2/c1-5(2)9(7,8)6(3)4;1-5(2)8(7,9)6(3)4;1-5(2)7(8,9)6(3)4/h5-6H,1-4H3,(H,7,8);5-6H,1-4H3,(H,7,9);5-6H,1-4H3,(H,8,9).
What are the key properties of di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane?
di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane has a molecular weight of 498.68 g/mol, XLogP of 7.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yl)phosphinic acid;di(propan-2-yl)-sulfanyl-sulfanylidene-λ5-phosphane;hydroxy-di(propan-2-yl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 157488607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).