CID 58599890

C10H10BS — CID 58599890

IUPAC—
SMILES[2H]C[B]c1ccc2cc(C)sc2c1
InChIInChI=1S/C10H10BS/c1-7-5-8-3-4-9(11-2)6-10(8)12-7/h3-6H,1-2H3/i2D
InChIKeyAHXLHOFVLLWNHS-VMNATFBRSA-N
MW174.08 g/mol
LogP2.59
Rot. Bonds2

About CID 58599890

CID 58599890 (PubChem CID 58599890) has the molecular formula C10H10BS and a molecular weight of 174.08 g/mol.

Molecular Properties

Compound NameCID 58599890
PubChem CID58599890
Molecular FormulaC10H10BS
Molecular Weight174.08 g/mol
Exact Mass174.07
IUPAC Name—
SMILES[2H]C[B]c1ccc2cc(C)sc2c1
InChIInChI=1S/C10H10BS/c1-7-5-8-3-4-9(11-2)6-10(8)12-7/h3-6H,1-2H3/i2D
InChIKeyAHXLHOFVLLWNHS-VMNATFBRSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.08
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 58599890?
The IUPAC name of CID 58599890 (CID 58599890) is not available.
What is the SMILES notation for CID 58599890?
The canonical SMILES for CID 58599890 is [2H]C[B]c1ccc2cc(C)sc2c1.
What is the InChIKey of CID 58599890?
The InChIKey is AHXLHOFVLLWNHS-VMNATFBRSA-N. The full InChI is InChI=1S/C10H10BS/c1-7-5-8-3-4-9(11-2)6-10(8)12-7/h3-6H,1-2H3/i2D.
What are the key properties of CID 58599890?
CID 58599890 has a molecular weight of 174.08 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58599890 is sourced from PubChem (CID 58599890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).