CID 158670321

C3H11BKO3S — CID 158670321

IUPAC—
SMILESCCC[SH2+].[K+].[O-][B]O.[OH-]
InChIInChI=1S/C3H8S.BHO2.K.H2O/c1-2-3-4;2-1-3;;/h4H,2-3H2,1H3;2H;;1H2/q;-1;+1;
InChIKeyAFSDJVVSMKPYSW-UHFFFAOYSA-N
MW177.09 g/mol
LogP-4.89
Rot. Bonds1

About CID 158670321

CID 158670321 (PubChem CID 158670321) has the molecular formula C3H11BKO3S and a molecular weight of 177.09 g/mol.

Molecular Properties

Compound NameCID 158670321
PubChem CID158670321
Molecular FormulaC3H11BKO3S
Molecular Weight177.09 g/mol
Exact Mass177.02
IUPAC Name—
SMILESCCC[SH2+].[K+].[O-][B]O.[OH-]
InChIInChI=1S/C3H8S.BHO2.K.H2O/c1-2-3-4;2-1-3;;/h4H,2-3H2,1H3;2H;;1H2/q;-1;+1;
InChIKeyAFSDJVVSMKPYSW-UHFFFAOYSA-N
XLogP-4.89
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.09
LogP ≤ 5-4.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158670321?
The IUPAC name of CID 158670321 (CID 158670321) is not available.
What is the SMILES notation for CID 158670321?
The canonical SMILES for CID 158670321 is CCC[SH2+].[K+].[O-][B]O.[OH-].
What is the InChIKey of CID 158670321?
The InChIKey is AFSDJVVSMKPYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8S.BHO2.K.H2O/c1-2-3-4;2-1-3;;/h4H,2-3H2,1H3;2H;;1H2/q;-1;+1;.
What are the key properties of CID 158670321?
CID 158670321 has a molecular weight of 177.09 g/mol, XLogP of -4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158670321 is sourced from PubChem (CID 158670321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).