phosphoric acid;2-(propan-2-yldisulfanyl)propane

C6H17O4PS2 — CID 174843225

IUPACphosphoric acid;2-(propan-2-yldisulfanyl)propane
SMILESCC(C)SSC(C)C.O=P(O)(O)O
InChIInChI=1S/C6H14S2.H3O4P/c1-5(2)7-8-6(3)4;1-5(2,3)4/h5-6H,1-4H3;(H3,1,2,3,4)
InChIKeyVLAYTUJHNQGSCZ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.26
Rot. Bonds3

About phosphoric acid;2-(propan-2-yldisulfanyl)propane

phosphoric acid;2-(propan-2-yldisulfanyl)propane (PubChem CID 174843225) has the molecular formula C6H17O4PS2 and a molecular weight of 248.31 g/mol. Its IUPAC name is phosphoric acid;2-(propan-2-yldisulfanyl)propane.

Molecular Properties

Compound Namephosphoric acid;2-(propan-2-yldisulfanyl)propane
PubChem CID174843225
Molecular FormulaC6H17O4PS2
Molecular Weight248.31 g/mol
Exact Mass248.03
IUPAC Namephosphoric acid;2-(propan-2-yldisulfanyl)propane
SMILESCC(C)SSC(C)C.O=P(O)(O)O
InChIInChI=1S/C6H14S2.H3O4P/c1-5(2)7-8-6(3)4;1-5(2,3)4/h5-6H,1-4H3;(H3,1,2,3,4)
InChIKeyVLAYTUJHNQGSCZ-UHFFFAOYSA-N
XLogP2.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(propan-2-ylsulfanyl)phosphinic acid
CID 12518112
zinc;bis(2-methanidylpropane);phosphoric acid
CID 157060921
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
bis(1,1-dihydroxypropan-2-one);phosphoric acid
CID 87667441
propan-2-ylsulfanylmethylphosphonic acid
CID 87564093
arsorous acid;phosphoric acid
CID 172816353
methanamine;phosphoric acid
CID 173433743
alumane;ethane;phosphoric acid
CID 173118040
hydrazinecarboxylic acid;neodymium;2-(propan-2-yldisulfanyl)propane
CID 158608952
guanidine;phosphoric acid;propane-1,2-diamine
CID 87429933
alumane;phosphoric acid
CID 173069752
tetralithium;phosphoric acid
CID 175822939

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;2-(propan-2-yldisulfanyl)propane?
The IUPAC name of phosphoric acid;2-(propan-2-yldisulfanyl)propane (CID 174843225) is phosphoric acid;2-(propan-2-yldisulfanyl)propane.
What is the SMILES notation for phosphoric acid;2-(propan-2-yldisulfanyl)propane?
The canonical SMILES for phosphoric acid;2-(propan-2-yldisulfanyl)propane is CC(C)SSC(C)C.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;2-(propan-2-yldisulfanyl)propane?
The InChIKey is VLAYTUJHNQGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2.H3O4P/c1-5(2)7-8-6(3)4;1-5(2,3)4/h5-6H,1-4H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;2-(propan-2-yldisulfanyl)propane?
phosphoric acid;2-(propan-2-yldisulfanyl)propane has a molecular weight of 248.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;2-(propan-2-yldisulfanyl)propane is sourced from PubChem (CID 174843225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).