CID 86609602

C2H6BO4S — CID 86609602

IUPAC—
SMILESCOS(=O)(=O)OC.[B]
InChIInChI=1S/C2H6O4S.B/c1-5-7(3,4)6-2;/h1-2H3;
InChIKeyUTIUQATUYXUNCH-UHFFFAOYSA-N
MW136.94 g/mol
LogP-0.86
Rot. Bonds2

About CID 86609602

CID 86609602 (PubChem CID 86609602) has the molecular formula C2H6BO4S and a molecular weight of 136.94 g/mol.

Molecular Properties

Compound NameCID 86609602
PubChem CID86609602
Molecular FormulaC2H6BO4S
Molecular Weight136.94 g/mol
Exact Mass137.01
IUPAC Name—
SMILESCOS(=O)(=O)OC.[B]
InChIInChI=1S/C2H6O4S.B/c1-5-7(3,4)6-2;/h1-2H3;
InChIKeyUTIUQATUYXUNCH-UHFFFAOYSA-N
XLogP-0.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.94
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 CID 86609602?
The IUPAC name of CID 86609602 (CID 86609602) is not available.
What is the SMILES notation for CID 86609602?
The canonical SMILES for CID 86609602 is COS(=O)(=O)OC.[B].
What is the InChIKey of CID 86609602?
The InChIKey is UTIUQATUYXUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S.B/c1-5-7(3,4)6-2;/h1-2H3;.
What are the key properties of CID 86609602?
CID 86609602 has a molecular weight of 136.94 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86609602 is sourced from PubChem (CID 86609602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).