dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione

C6H13NO6PS3+ — CID 175272708

IUPACdihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione
SMILESCCCS(=O)(=O)O.O=[P+](O)O.S=c1[nH]ccs1
InChIInChI=1S/C3H3NS2.C3H8O3S.HO3P/c5-3-4-1-2-6-3;1-2-3-7(4,5)6;1-4(2)3/h1-2H,(H,4,5);2-3H2,1H3,(H,4,5,6);(H-,1,2,3)/p+1
InChIKeyMCUGFEASIXXLBW-UHFFFAOYSA-O
MW322.35 g/mol
LogP1.72
Rot. Bonds2

About dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione

dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione (PubChem CID 175272708) has the molecular formula C6H13NO6PS3+ and a molecular weight of 322.35 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione
PubChem CID175272708
Molecular FormulaC6H13NO6PS3+
Molecular Weight322.35 g/mol
Exact Mass321.96
IUPAC Namedihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione
SMILESCCCS(=O)(=O)O.O=[P+](O)O.S=c1[nH]ccs1
InChIInChI=1S/C3H3NS2.C3H8O3S.HO3P/c5-3-4-1-2-6-3;1-2-3-7(4,5)6;1-4(2)3/h1-2H,(H,4,5);2-3H2,1H3,(H,4,5,6);(H-,1,2,3)/p+1
InChIKeyMCUGFEASIXXLBW-UHFFFAOYSA-O
XLogP1.72
TPSA127.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione?
The IUPAC name of dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione (CID 175272708) is dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione.
What is the SMILES notation for dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione?
The canonical SMILES for dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione is CCCS(=O)(=O)O.O=[P+](O)O.S=c1[nH]ccs1.
What is the InChIKey of dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione?
The InChIKey is MCUGFEASIXXLBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H3NS2.C3H8O3S.HO3P/c5-3-4-1-2-6-3;1-2-3-7(4,5)6;1-4(2)3/h1-2H,(H,4,5);2-3H2,1H3,(H,4,5,6);(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione?
dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione has a molecular weight of 322.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;propane-1-sulfonic acid;3H-1,3-thiazole-2-thione is sourced from PubChem (CID 175272708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).