CID 91473661

C13H18B2NOPS+ — CID 91473661

IUPAC—
SMILESCC1(c2ccccc2)O[B]N2CCC[C@H]21.[B][P+](C)=S
InChIInChI=1S/C12H15BNO.CH3BPS/c1-12(10-6-3-2-4-7-10)11-8-5-9-14(11)13-15-12;1-3(2)4/h2-4,6-7,11H,5,8-9H2,1H3;1H3/q;+1/t11-,12?;/m0./s1
InChIKeyRYEPOYAASGVWLY-YLIVSKOQSA-N
MW288.96 g/mol
LogP2.57
Rot. Bonds1

About CID 91473661

CID 91473661 (PubChem CID 91473661) has the molecular formula C13H18B2NOPS+ and a molecular weight of 288.96 g/mol.

Molecular Properties

Compound NameCID 91473661
PubChem CID91473661
Molecular FormulaC13H18B2NOPS+
Molecular Weight288.96 g/mol
Exact Mass289.10
IUPAC Name—
SMILESCC1(c2ccccc2)O[B]N2CCC[C@H]21.[B][P+](C)=S
InChIInChI=1S/C12H15BNO.CH3BPS/c1-12(10-6-3-2-4-7-10)11-8-5-9-14(11)13-15-12;1-3(2)4/h2-4,6-7,11H,5,8-9H2,1H3;1H3/q;+1/t11-,12?;/m0./s1
InChIKeyRYEPOYAASGVWLY-YLIVSKOQSA-N
XLogP2.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.96
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91473661?
The IUPAC name of CID 91473661 (CID 91473661) is not available.
What is the SMILES notation for CID 91473661?
The canonical SMILES for CID 91473661 is CC1(c2ccccc2)O[B]N2CCC[C@H]21.[B][P+](C)=S.
What is the InChIKey of CID 91473661?
The InChIKey is RYEPOYAASGVWLY-YLIVSKOQSA-N. The full InChI is InChI=1S/C12H15BNO.CH3BPS/c1-12(10-6-3-2-4-7-10)11-8-5-9-14(11)13-15-12;1-3(2)4/h2-4,6-7,11H,5,8-9H2,1H3;1H3/q;+1/t11-,12?;/m0./s1.
What are the key properties of CID 91473661?
CID 91473661 has a molecular weight of 288.96 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91473661 is sourced from PubChem (CID 91473661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).