CID 89085996

C17H16BN3O2S — CID 89085996

IUPAC—
SMILES[B]c1nnc(SC(C)(C)C(=O)OC)n1-c1cccc2ccccc12
InChIInChI=1S/C17H16BN3O2S/c1-17(2,14(22)23-3)24-16-20-19-15(18)21(16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyLILXQDUWAOQMSQ-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.26
Rot. Bonds4

About CID 89085996

CID 89085996 (PubChem CID 89085996) has the molecular formula C17H16BN3O2S and a molecular weight of 337.21 g/mol.

Molecular Properties

Compound NameCID 89085996
PubChem CID89085996
Molecular FormulaC17H16BN3O2S
Molecular Weight337.21 g/mol
Exact Mass337.11
IUPAC Name—
SMILES[B]c1nnc(SC(C)(C)C(=O)OC)n1-c1cccc2ccccc12
InChIInChI=1S/C17H16BN3O2S/c1-17(2,14(22)23-3)24-16-20-19-15(18)21(16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyLILXQDUWAOQMSQ-UHFFFAOYSA-N
XLogP2.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 89085996?
The IUPAC name of CID 89085996 (CID 89085996) is not available.
What is the SMILES notation for CID 89085996?
The canonical SMILES for CID 89085996 is [B]c1nnc(SC(C)(C)C(=O)OC)n1-c1cccc2ccccc12.
What is the InChIKey of CID 89085996?
The InChIKey is LILXQDUWAOQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3O2S/c1-17(2,14(22)23-3)24-16-20-19-15(18)21(16)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3.
What are the key properties of CID 89085996?
CID 89085996 has a molecular weight of 337.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89085996 is sourced from PubChem (CID 89085996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).