CID 89308092

C16H12BNOS — CID 89308092

IUPAC—
SMILES[B]c1ccc2cc(-c3ccccc3SC)[nH]c(=O)c2c1
InChIInChI=1S/C16H12BNOS/c1-20-15-5-3-2-4-12(15)14-8-10-6-7-11(17)9-13(10)16(19)18-14/h2-9H,1H3,(H,18,19)
InChIKeyFTIMVKZRSTVSCR-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.71
Rot. Bonds2

About CID 89308092

CID 89308092 (PubChem CID 89308092) has the molecular formula C16H12BNOS and a molecular weight of 277.16 g/mol.

Molecular Properties

Compound NameCID 89308092
PubChem CID89308092
Molecular FormulaC16H12BNOS
Molecular Weight277.16 g/mol
Exact Mass277.07
IUPAC Name—
SMILES[B]c1ccc2cc(-c3ccccc3SC)[nH]c(=O)c2c1
InChIInChI=1S/C16H12BNOS/c1-20-15-5-3-2-4-12(15)14-8-10-6-7-11(17)9-13(10)16(19)18-14/h2-9H,1H3,(H,18,19)
InChIKeyFTIMVKZRSTVSCR-UHFFFAOYSA-N
XLogP2.71
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 89308092?
The IUPAC name of CID 89308092 (CID 89308092) is not available.
What is the SMILES notation for CID 89308092?
The canonical SMILES for CID 89308092 is [B]c1ccc2cc(-c3ccccc3SC)[nH]c(=O)c2c1.
What is the InChIKey of CID 89308092?
The InChIKey is FTIMVKZRSTVSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BNOS/c1-20-15-5-3-2-4-12(15)14-8-10-6-7-11(17)9-13(10)16(19)18-14/h2-9H,1H3,(H,18,19).
What are the key properties of CID 89308092?
CID 89308092 has a molecular weight of 277.16 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89308092 is sourced from PubChem (CID 89308092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).