CID 89154082

C8H11BN2O2S — CID 89154082

IUPAC—
SMILES[B]/C(C=C)=C(/N=C(/N)SC)C(=O)OC
InChIInChI=1S/C8H11BN2O2S/c1-4-5(9)6(7(12)13-2)11-8(10)14-3/h4H,1H2,2-3H3,(H2,10,11)/b6-5+
InChIKeyAPUHIQFBLDHWDD-AATRIKPKSA-N
MW210.07 g/mol
LogP0.40
Rot. Bonds3

About CID 89154082

CID 89154082 (PubChem CID 89154082) has the molecular formula C8H11BN2O2S and a molecular weight of 210.07 g/mol.

Molecular Properties

Compound NameCID 89154082
PubChem CID89154082
Molecular FormulaC8H11BN2O2S
Molecular Weight210.07 g/mol
Exact Mass210.06
IUPAC Name—
SMILES[B]/C(C=C)=C(/N=C(/N)SC)C(=O)OC
InChIInChI=1S/C8H11BN2O2S/c1-4-5(9)6(7(12)13-2)11-8(10)14-3/h4H,1H2,2-3H3,(H2,10,11)/b6-5+
InChIKeyAPUHIQFBLDHWDD-AATRIKPKSA-N
XLogP0.40
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89154082?
The IUPAC name of CID 89154082 (CID 89154082) is not available.
What is the SMILES notation for CID 89154082?
The canonical SMILES for CID 89154082 is [B]/C(C=C)=C(/N=C(/N)SC)C(=O)OC.
What is the InChIKey of CID 89154082?
The InChIKey is APUHIQFBLDHWDD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11BN2O2S/c1-4-5(9)6(7(12)13-2)11-8(10)14-3/h4H,1H2,2-3H3,(H2,10,11)/b6-5+.
What are the key properties of CID 89154082?
CID 89154082 has a molecular weight of 210.07 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89154082 is sourced from PubChem (CID 89154082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).