CID 59934329

C5H4BNO3SY-2 — CID 59934329

IUPAC—
SMILESCO[C-]=O.[B]c1[c-]oc(=S)[nH]1.[Y]
InChIInChI=1S/C3HBNOS.C2H3O2.Y/c4-2-1-6-3(7)5-2;1-4-2-3;/h(H,5,7);1H3;/q2*-1;
InChIKeyOCEYMDDNBVXWKM-UHFFFAOYSA-N
MW257.88 g/mol
LogP-0.37
Rot. Bonds1

About CID 59934329

CID 59934329 (PubChem CID 59934329) has the molecular formula C5H4BNO3SY-2 and a molecular weight of 257.88 g/mol.

Molecular Properties

Compound NameCID 59934329
PubChem CID59934329
Molecular FormulaC5H4BNO3SY-2
Molecular Weight257.88 g/mol
Exact Mass257.91
IUPAC Name—
SMILESCO[C-]=O.[B]c1[c-]oc(=S)[nH]1.[Y]
InChIInChI=1S/C3HBNOS.C2H3O2.Y/c4-2-1-6-3(7)5-2;1-4-2-3;/h(H,5,7);1H3;/q2*-1;
InChIKeyOCEYMDDNBVXWKM-UHFFFAOYSA-N
XLogP-0.37
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.88
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59934329?
The IUPAC name of CID 59934329 (CID 59934329) is not available.
What is the SMILES notation for CID 59934329?
The canonical SMILES for CID 59934329 is CO[C-]=O.[B]c1[c-]oc(=S)[nH]1.[Y].
What is the InChIKey of CID 59934329?
The InChIKey is OCEYMDDNBVXWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBNOS.C2H3O2.Y/c4-2-1-6-3(7)5-2;1-4-2-3;/h(H,5,7);1H3;/q2*-1;.
What are the key properties of CID 59934329?
CID 59934329 has a molecular weight of 257.88 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59934329 is sourced from PubChem (CID 59934329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).