CID 59582078

C8H14BNOS — CID 59582078

IUPAC—
SMILES[B]CCN1C(=O)CC(C)C1CS
InChIInChI=1S/C8H14BNOS/c1-6-4-8(11)10(3-2-9)7(6)5-12/h6-7,12H,2-5H2,1H3
InChIKeyDWPLHDYAMOYRRR-UHFFFAOYSA-N
MW183.08 g/mol
LogP0.74
Rot. Bonds3

About CID 59582078

CID 59582078 (PubChem CID 59582078) has the molecular formula C8H14BNOS and a molecular weight of 183.08 g/mol.

Molecular Properties

Compound NameCID 59582078
PubChem CID59582078
Molecular FormulaC8H14BNOS
Molecular Weight183.08 g/mol
Exact Mass183.09
IUPAC Name—
SMILES[B]CCN1C(=O)CC(C)C1CS
InChIInChI=1S/C8H14BNOS/c1-6-4-8(11)10(3-2-9)7(6)5-12/h6-7,12H,2-5H2,1H3
InChIKeyDWPLHDYAMOYRRR-UHFFFAOYSA-N
XLogP0.74
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59582078?
The IUPAC name of CID 59582078 (CID 59582078) is not available.
What is the SMILES notation for CID 59582078?
The canonical SMILES for CID 59582078 is [B]CCN1C(=O)CC(C)C1CS.
What is the InChIKey of CID 59582078?
The InChIKey is DWPLHDYAMOYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BNOS/c1-6-4-8(11)10(3-2-9)7(6)5-12/h6-7,12H,2-5H2,1H3.
What are the key properties of CID 59582078?
CID 59582078 has a molecular weight of 183.08 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59582078 is sourced from PubChem (CID 59582078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).