CID 58875766

C5H6BClN3S — CID 58875766

IUPAC—
SMILESCc1nc(Cl)nc([B]CS)n1
InChIInChI=1S/C5H6BClN3S/c1-3-8-4(6-2-11)10-5(7)9-3/h11H,2H2,1H3
InChIKeySYZTTYUCODNZJC-UHFFFAOYSA-N
MW186.46 g/mol
LogP0.05
Rot. Bonds2

About CID 58875766

CID 58875766 (PubChem CID 58875766) has the molecular formula C5H6BClN3S and a molecular weight of 186.46 g/mol.

Molecular Properties

Compound NameCID 58875766
PubChem CID58875766
Molecular FormulaC5H6BClN3S
Molecular Weight186.46 g/mol
Exact Mass186.01
IUPAC Name—
SMILESCc1nc(Cl)nc([B]CS)n1
InChIInChI=1S/C5H6BClN3S/c1-3-8-4(6-2-11)10-5(7)9-3/h11H,2H2,1H3
InChIKeySYZTTYUCODNZJC-UHFFFAOYSA-N
XLogP0.05
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.46
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58875766?
The IUPAC name of CID 58875766 (CID 58875766) is not available.
What is the SMILES notation for CID 58875766?
The canonical SMILES for CID 58875766 is Cc1nc(Cl)nc([B]CS)n1.
What is the InChIKey of CID 58875766?
The InChIKey is SYZTTYUCODNZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BClN3S/c1-3-8-4(6-2-11)10-5(7)9-3/h11H,2H2,1H3.
What are the key properties of CID 58875766?
CID 58875766 has a molecular weight of 186.46 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58875766 is sourced from PubChem (CID 58875766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).