CID 89049761

C7H9BN2OS — CID 89049761

IUPAC—
SMILES[B]c1ncc(N2CCOCC2)s1
InChIInChI=1S/C7H9BN2OS/c8-7-9-5-6(12-7)10-1-3-11-4-2-10/h5H,1-4H2
InChIKeyGWTFUMGWGBSWDR-UHFFFAOYSA-N
MW180.04 g/mol
LogP-0.23
Rot. Bonds1

About CID 89049761

CID 89049761 (PubChem CID 89049761) has the molecular formula C7H9BN2OS and a molecular weight of 180.04 g/mol.

Molecular Properties

Compound NameCID 89049761
PubChem CID89049761
Molecular FormulaC7H9BN2OS
Molecular Weight180.04 g/mol
Exact Mass180.05
IUPAC Name—
SMILES[B]c1ncc(N2CCOCC2)s1
InChIInChI=1S/C7H9BN2OS/c8-7-9-5-6(12-7)10-1-3-11-4-2-10/h5H,1-4H2
InChIKeyGWTFUMGWGBSWDR-UHFFFAOYSA-N
XLogP-0.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.04
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 89049761?
The IUPAC name of CID 89049761 (CID 89049761) is not available.
What is the SMILES notation for CID 89049761?
The canonical SMILES for CID 89049761 is [B]c1ncc(N2CCOCC2)s1.
What is the InChIKey of CID 89049761?
The InChIKey is GWTFUMGWGBSWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2OS/c8-7-9-5-6(12-7)10-1-3-11-4-2-10/h5H,1-4H2.
What are the key properties of CID 89049761?
CID 89049761 has a molecular weight of 180.04 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89049761 is sourced from PubChem (CID 89049761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).