dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium

C3H6O4PS+ — CID 58701573

IUPACdihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium
SMILESCSC(=O)[P+](=O)C(O)O
InChIInChI=1S/C3H6O4PS/c1-9-3(6)8(7)2(4)5/h2,4-5H,1H3/q+1
InChIKeyDJQWJRFRHVAKIB-UHFFFAOYSA-N
MW169.12 g/mol
LogP0.56
Rot. Bonds2

About dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium

dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium (PubChem CID 58701573) has the molecular formula C3H6O4PS+ and a molecular weight of 169.12 g/mol. Its IUPAC name is dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium.

Molecular Properties

Compound Namedihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium
PubChem CID58701573
Molecular FormulaC3H6O4PS+
Molecular Weight169.12 g/mol
Exact Mass168.97
IUPAC Namedihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium
SMILESCSC(=O)[P+](=O)C(O)O
InChIInChI=1S/C3H6O4PS/c1-9-3(6)8(7)2(4)5/h2,4-5H,1H3/q+1
InChIKeyDJQWJRFRHVAKIB-UHFFFAOYSA-N
XLogP0.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.12
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium?
The IUPAC name of dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium (CID 58701573) is dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium.
What is the SMILES notation for dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium?
The canonical SMILES for dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium is CSC(=O)[P+](=O)C(O)O.
What is the InChIKey of dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium?
The InChIKey is DJQWJRFRHVAKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4PS/c1-9-3(6)8(7)2(4)5/h2,4-5H,1H3/q+1.
What are the key properties of dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium?
dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium has a molecular weight of 169.12 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxymethyl-methylsulfanylcarbonyl-oxophosphanium is sourced from PubChem (CID 58701573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).