CID 169137742

C11H12B2ClNOS — CID 169137742

IUPAC—
SMILES[B]C1([B])COC2(CCNCC2)c2sc(Cl)cc21
InChIInChI=1S/C11H12B2ClNOS/c12-11(13)6-16-10(1-3-15-4-2-10)9-7(11)5-8(14)17-9/h5,15H,1-4,6H2
InChIKeyKVEFQBPTFHJWOK-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.50
Rot. Bonds

About CID 169137742

CID 169137742 (PubChem CID 169137742) has the molecular formula C11H12B2ClNOS and a molecular weight of 263.37 g/mol.

Molecular Properties

Compound NameCID 169137742
PubChem CID169137742
Molecular FormulaC11H12B2ClNOS
Molecular Weight263.37 g/mol
Exact Mass263.05
IUPAC Name—
SMILES[B]C1([B])COC2(CCNCC2)c2sc(Cl)cc21
InChIInChI=1S/C11H12B2ClNOS/c12-11(13)6-16-10(1-3-15-4-2-10)9-7(11)5-8(14)17-9/h5,15H,1-4,6H2
InChIKeyKVEFQBPTFHJWOK-UHFFFAOYSA-N
XLogP1.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 169137742?
The IUPAC name of CID 169137742 (CID 169137742) is not available.
What is the SMILES notation for CID 169137742?
The canonical SMILES for CID 169137742 is [B]C1([B])COC2(CCNCC2)c2sc(Cl)cc21.
What is the InChIKey of CID 169137742?
The InChIKey is KVEFQBPTFHJWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12B2ClNOS/c12-11(13)6-16-10(1-3-15-4-2-10)9-7(11)5-8(14)17-9/h5,15H,1-4,6H2.
What are the key properties of CID 169137742?
CID 169137742 has a molecular weight of 263.37 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169137742 is sourced from PubChem (CID 169137742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).