CID 89304611

C11H16BNO2S — CID 89304611

IUPAC—
SMILES[B]CC(=C/C=C)/C=C(\C)S(=O)(=O)NC1CC1
InChIInChI=1S/C11H16BNO2S/c1-3-4-10(8-12)7-9(2)16(14,15)13-11-5-6-11/h3-4,7,11,13H,1,5-6,8H2,2H3/b9-7+,10-4+
InChIKeyWFKNRVXUJFCDCY-FXLUECPISA-N
MW237.13 g/mol
LogP1.67
Rot. Bonds6

About CID 89304611

CID 89304611 (PubChem CID 89304611) has the molecular formula C11H16BNO2S and a molecular weight of 237.13 g/mol.

Molecular Properties

Compound NameCID 89304611
PubChem CID89304611
Molecular FormulaC11H16BNO2S
Molecular Weight237.13 g/mol
Exact Mass237.10
IUPAC Name—
SMILES[B]CC(=C/C=C)/C=C(\C)S(=O)(=O)NC1CC1
InChIInChI=1S/C11H16BNO2S/c1-3-4-10(8-12)7-9(2)16(14,15)13-11-5-6-11/h3-4,7,11,13H,1,5-6,8H2,2H3/b9-7+,10-4+
InChIKeyWFKNRVXUJFCDCY-FXLUECPISA-N
XLogP1.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89304611?
The IUPAC name of CID 89304611 (CID 89304611) is not available.
What is the SMILES notation for CID 89304611?
The canonical SMILES for CID 89304611 is [B]CC(=C/C=C)/C=C(\C)S(=O)(=O)NC1CC1.
What is the InChIKey of CID 89304611?
The InChIKey is WFKNRVXUJFCDCY-FXLUECPISA-N. The full InChI is InChI=1S/C11H16BNO2S/c1-3-4-10(8-12)7-9(2)16(14,15)13-11-5-6-11/h3-4,7,11,13H,1,5-6,8H2,2H3/b9-7+,10-4+.
What are the key properties of CID 89304611?
CID 89304611 has a molecular weight of 237.13 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89304611 is sourced from PubChem (CID 89304611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).