2-dithiocyanatooxyboranyloxy-2-oxoacetic acid

C4HBN2O6S2 — CID 175298362

IUPAC2-dithiocyanatooxyboranyloxy-2-oxoacetic acid
SMILESN#CSOB(OSC#N)OC(=O)C(=O)O
InChIInChI=1S/C4HBN2O6S2/c6-1-14-12-5(13-15-2-7)11-4(10)3(8)9/h(H,8,9)
InChIKeyCSVKGGDGJKYSHJ-UHFFFAOYSA-N
MW248.01 g/mol
LogP-0.11
Rot. Bonds5

About 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid

2-dithiocyanatooxyboranyloxy-2-oxoacetic acid (PubChem CID 175298362) has the molecular formula C4HBN2O6S2 and a molecular weight of 248.01 g/mol. Its IUPAC name is 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-dithiocyanatooxyboranyloxy-2-oxoacetic acid
PubChem CID175298362
Molecular FormulaC4HBN2O6S2
Molecular Weight248.01 g/mol
Exact Mass247.94
IUPAC Name2-dithiocyanatooxyboranyloxy-2-oxoacetic acid
SMILESN#CSOB(OSC#N)OC(=O)C(=O)O
InChIInChI=1S/C4HBN2O6S2/c6-1-14-12-5(13-15-2-7)11-4(10)3(8)9/h(H,8,9)
InChIKeyCSVKGGDGJKYSHJ-UHFFFAOYSA-N
XLogP-0.11
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.01
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid?
The IUPAC name of 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid (CID 175298362) is 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid.
What is the SMILES notation for 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid?
The canonical SMILES for 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid is N#CSOB(OSC#N)OC(=O)C(=O)O.
What is the InChIKey of 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid?
The InChIKey is CSVKGGDGJKYSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBN2O6S2/c6-1-14-12-5(13-15-2-7)11-4(10)3(8)9/h(H,8,9).
What are the key properties of 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid?
2-dithiocyanatooxyboranyloxy-2-oxoacetic acid has a molecular weight of 248.01 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dithiocyanatooxyboranyloxy-2-oxoacetic acid is sourced from PubChem (CID 175298362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).