CID 58455822

C8H4BO2S3 — CID 58455822

IUPAC—
SMILESO[B]Oc1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H4BO2S3/c10-9-11-6-3-5-8(14-6)7-4(13-5)1-2-12-7/h1-3,10H
InChIKeyMJXUMPSGWHQMOH-UHFFFAOYSA-N
MW239.13 g/mol
LogP3.08
Rot. Bonds2

About CID 58455822

CID 58455822 (PubChem CID 58455822) has the molecular formula C8H4BO2S3 and a molecular weight of 239.13 g/mol.

Molecular Properties

Compound NameCID 58455822
PubChem CID58455822
Molecular FormulaC8H4BO2S3
Molecular Weight239.13 g/mol
Exact Mass238.95
IUPAC Name—
SMILESO[B]Oc1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H4BO2S3/c10-9-11-6-3-5-8(14-6)7-4(13-5)1-2-12-7/h1-3,10H
InChIKeyMJXUMPSGWHQMOH-UHFFFAOYSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 58455822?
The IUPAC name of CID 58455822 (CID 58455822) is not available.
What is the SMILES notation for CID 58455822?
The canonical SMILES for CID 58455822 is O[B]Oc1cc2sc3ccsc3c2s1.
What is the InChIKey of CID 58455822?
The InChIKey is MJXUMPSGWHQMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BO2S3/c10-9-11-6-3-5-8(14-6)7-4(13-5)1-2-12-7/h1-3,10H.
What are the key properties of CID 58455822?
CID 58455822 has a molecular weight of 239.13 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58455822 is sourced from PubChem (CID 58455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).