CID 155578760

C15H22BNO2S — CID 155578760

IUPAC—
SMILES[B]C(O)(CCCCCSCc1ccccc1)CC(N)=O
InChIInChI=1S/C15H22BNO2S/c16-15(19,11-14(17)18)9-5-2-6-10-20-12-13-7-3-1-4-8-13/h1,3-4,7-8,19H,2,5-6,9-12H2,(H2,17,18)
InChIKeyVHSIVOWSFVAETR-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.21
Rot. Bonds10

About CID 155578760

CID 155578760 (PubChem CID 155578760) has the molecular formula C15H22BNO2S and a molecular weight of 291.22 g/mol.

Molecular Properties

Compound NameCID 155578760
PubChem CID155578760
Molecular FormulaC15H22BNO2S
Molecular Weight291.22 g/mol
Exact Mass291.15
IUPAC Name—
SMILES[B]C(O)(CCCCCSCc1ccccc1)CC(N)=O
InChIInChI=1S/C15H22BNO2S/c16-15(19,11-14(17)18)9-5-2-6-10-20-12-13-7-3-1-4-8-13/h1,3-4,7-8,19H,2,5-6,9-12H2,(H2,17,18)
InChIKeyVHSIVOWSFVAETR-UHFFFAOYSA-N
XLogP2.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155578760?
The IUPAC name of CID 155578760 (CID 155578760) is not available.
What is the SMILES notation for CID 155578760?
The canonical SMILES for CID 155578760 is [B]C(O)(CCCCCSCc1ccccc1)CC(N)=O.
What is the InChIKey of CID 155578760?
The InChIKey is VHSIVOWSFVAETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO2S/c16-15(19,11-14(17)18)9-5-2-6-10-20-12-13-7-3-1-4-8-13/h1,3-4,7-8,19H,2,5-6,9-12H2,(H2,17,18).
What are the key properties of CID 155578760?
CID 155578760 has a molecular weight of 291.22 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155578760 is sourced from PubChem (CID 155578760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).