CID 89081956

C11H8BClFN3S — CID 89081956

IUPAC—
SMILES[B]c1cnc(Nc2ccc(F)c(Cl)c2)nc1SC
InChIInChI=1S/C11H8BClFN3S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6/h2-5H,1H3,(H,15,16,17)
InChIKeyRSOOCKWECVIDQN-UHFFFAOYSA-N
MW279.54 g/mol
LogP2.53
Rot. Bonds3

About CID 89081956

CID 89081956 (PubChem CID 89081956) has the molecular formula C11H8BClFN3S and a molecular weight of 279.54 g/mol.

Molecular Properties

Compound NameCID 89081956
PubChem CID89081956
Molecular FormulaC11H8BClFN3S
Molecular Weight279.54 g/mol
Exact Mass279.02
IUPAC Name—
SMILES[B]c1cnc(Nc2ccc(F)c(Cl)c2)nc1SC
InChIInChI=1S/C11H8BClFN3S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6/h2-5H,1H3,(H,15,16,17)
InChIKeyRSOOCKWECVIDQN-UHFFFAOYSA-N
XLogP2.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
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 89081956?
The IUPAC name of CID 89081956 (CID 89081956) is not available.
What is the SMILES notation for CID 89081956?
The canonical SMILES for CID 89081956 is [B]c1cnc(Nc2ccc(F)c(Cl)c2)nc1SC.
What is the InChIKey of CID 89081956?
The InChIKey is RSOOCKWECVIDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BClFN3S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6/h2-5H,1H3,(H,15,16,17).
What are the key properties of CID 89081956?
CID 89081956 has a molecular weight of 279.54 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89081956 is sourced from PubChem (CID 89081956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).