CID 87174460

C11H9BN2O2S — CID 87174460

IUPAC—
SMILES[B]c1ccc(-c2ccc(S(C)(=O)=O)cn2)nc1
InChIInChI=1S/C11H9BN2O2S/c1-17(15,16)9-3-5-11(14-7-9)10-4-2-8(12)6-13-10/h2-7H,1H3
InChIKeyCNJWWRJFHQFCIF-UHFFFAOYSA-N
MW244.08 g/mol
LogP0.34
Rot. Bonds2

About CID 87174460

CID 87174460 (PubChem CID 87174460) has the molecular formula C11H9BN2O2S and a molecular weight of 244.08 g/mol.

Molecular Properties

Compound NameCID 87174460
PubChem CID87174460
Molecular FormulaC11H9BN2O2S
Molecular Weight244.08 g/mol
Exact Mass244.05
IUPAC Name—
SMILES[B]c1ccc(-c2ccc(S(C)(=O)=O)cn2)nc1
InChIInChI=1S/C11H9BN2O2S/c1-17(15,16)9-3-5-11(14-7-9)10-4-2-8(12)6-13-10/h2-7H,1H3
InChIKeyCNJWWRJFHQFCIF-UHFFFAOYSA-N
XLogP0.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 50.34
H-Bond Donors ≤ 50
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 87174460?
The IUPAC name of CID 87174460 (CID 87174460) is not available.
What is the SMILES notation for CID 87174460?
The canonical SMILES for CID 87174460 is [B]c1ccc(-c2ccc(S(C)(=O)=O)cn2)nc1.
What is the InChIKey of CID 87174460?
The InChIKey is CNJWWRJFHQFCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BN2O2S/c1-17(15,16)9-3-5-11(14-7-9)10-4-2-8(12)6-13-10/h2-7H,1H3.
What are the key properties of CID 87174460?
CID 87174460 has a molecular weight of 244.08 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87174460 is sourced from PubChem (CID 87174460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).