CID 87160166

C14H7BO4S — CID 87160166

IUPAC—
SMILES[B]C1=C(C)C(=O)C(=O)c2c(C(=O)c3ccsc3)coc21
InChIInChI=1S/C14H7BO4S/c1-6-10(15)14-9(13(18)11(6)16)8(4-19-14)12(17)7-2-3-20-5-7/h2-5H,1H3
InChIKeyPIFIGSURYJAOFC-UHFFFAOYSA-N
MW282.08 g/mol
LogP2.24
Rot. Bonds2

About CID 87160166

CID 87160166 (PubChem CID 87160166) has the molecular formula C14H7BO4S and a molecular weight of 282.08 g/mol.

Molecular Properties

Compound NameCID 87160166
PubChem CID87160166
Molecular FormulaC14H7BO4S
Molecular Weight282.08 g/mol
Exact Mass282.02
IUPAC Name—
SMILES[B]C1=C(C)C(=O)C(=O)c2c(C(=O)c3ccsc3)coc21
InChIInChI=1S/C14H7BO4S/c1-6-10(15)14-9(13(18)11(6)16)8(4-19-14)12(17)7-2-3-20-5-7/h2-5H,1H3
InChIKeyPIFIGSURYJAOFC-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87160166?
The IUPAC name of CID 87160166 (CID 87160166) is not available.
What is the SMILES notation for CID 87160166?
The canonical SMILES for CID 87160166 is [B]C1=C(C)C(=O)C(=O)c2c(C(=O)c3ccsc3)coc21.
What is the InChIKey of CID 87160166?
The InChIKey is PIFIGSURYJAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BO4S/c1-6-10(15)14-9(13(18)11(6)16)8(4-19-14)12(17)7-2-3-20-5-7/h2-5H,1H3.
What are the key properties of CID 87160166?
CID 87160166 has a molecular weight of 282.08 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87160166 is sourced from PubChem (CID 87160166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).