potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide

C4H9BF3KO2S — CID 79830634

IUPACpotassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide
SMILESOCC(O)CSC[B-](F)(F)F.[K+]
InChIInChI=1S/C4H9BF3O2S.K/c6-5(7,8)3-11-2-4(10)1-9;/h4,9-10H,1-3H2;/q-1;+1
InChIKeyLBUZRPOMWDZVEF-UHFFFAOYSA-N
MW228.08 g/mol
LogP-2.54
Rot. Bonds5

About potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide

potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide (PubChem CID 79830634) has the molecular formula C4H9BF3KO2S and a molecular weight of 228.08 g/mol. Its IUPAC name is potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Namepotassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide
PubChem CID79830634
Molecular FormulaC4H9BF3KO2S
Molecular Weight228.08 g/mol
Exact Mass228.00
IUPAC Namepotassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide
SMILESOCC(O)CSC[B-](F)(F)F.[K+]
InChIInChI=1S/C4H9BF3O2S.K/c6-5(7,8)3-11-2-4(10)1-9;/h4,9-10H,1-3H2;/q-1;+1
InChIKeyLBUZRPOMWDZVEF-UHFFFAOYSA-N
XLogP-2.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 5-2.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide?
The IUPAC name of potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide (CID 79830634) is potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide.
What is the SMILES notation for potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide?
The canonical SMILES for potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide is OCC(O)CSC[B-](F)(F)F.[K+].
What is the InChIKey of potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide?
The InChIKey is LBUZRPOMWDZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BF3O2S.K/c6-5(7,8)3-11-2-4(10)1-9;/h4,9-10H,1-3H2;/q-1;+1.
What are the key properties of potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide?
potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide has a molecular weight of 228.08 g/mol, XLogP of -2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide is sourced from PubChem (CID 79830634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).