oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium

C6H11O2PS3 — CID 176588648

IUPACoxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium
SMILESC[C@@H]1SSC(C)(C)[C@H]1O[P+](=O)[S-]
InChIInChI=1S/C6H11O2PS3/c1-4-5(8-9(7)10)6(2,3)12-11-4/h4-5H,1-3H3/t4-,5-/m0/s1
InChIKeyOVVJMZPHRYKVKG-WHFBIAKZSA-N
MW242.33 g/mol
LogP3.14
Rot. Bonds2

About oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium

oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium (PubChem CID 176588648) has the molecular formula C6H11O2PS3 and a molecular weight of 242.33 g/mol. Its IUPAC name is oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium.

Molecular Properties

Compound Nameoxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium
PubChem CID176588648
Molecular FormulaC6H11O2PS3
Molecular Weight242.33 g/mol
Exact Mass241.97
IUPAC Nameoxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium
SMILESC[C@@H]1SSC(C)(C)[C@H]1O[P+](=O)[S-]
InChIInChI=1S/C6H11O2PS3/c1-4-5(8-9(7)10)6(2,3)12-11-4/h4-5H,1-3H3/t4-,5-/m0/s1
InChIKeyOVVJMZPHRYKVKG-WHFBIAKZSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium?
The IUPAC name of oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium (CID 176588648) is oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium.
What is the SMILES notation for oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium?
The canonical SMILES for oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium is C[C@@H]1SSC(C)(C)[C@H]1O[P+](=O)[S-].
What is the InChIKey of oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium?
The InChIKey is OVVJMZPHRYKVKG-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H11O2PS3/c1-4-5(8-9(7)10)6(2,3)12-11-4/h4-5H,1-3H3/t4-,5-/m0/s1.
What are the key properties of oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium?
oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium has a molecular weight of 242.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-sulfido-[(4S,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphanium is sourced from PubChem (CID 176588648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).