CID 123774898

C12H18BNS — CID 123774898

IUPAC—
SMILES[B]C1(c2ncc(C)s2)CCCCCCC1
InChIInChI=1S/C12H18BNS/c1-10-9-14-11(15-10)12(13)7-5-3-2-4-6-8-12/h9H,2-8H2,1H3
InChIKeyCVYFXLIXNMYVNK-UHFFFAOYSA-N
MW219.16 g/mol
LogP3.56
Rot. Bonds1

About CID 123774898

CID 123774898 (PubChem CID 123774898) has the molecular formula C12H18BNS and a molecular weight of 219.16 g/mol.

Molecular Properties

Compound NameCID 123774898
PubChem CID123774898
Molecular FormulaC12H18BNS
Molecular Weight219.16 g/mol
Exact Mass219.13
IUPAC Name—
SMILES[B]C1(c2ncc(C)s2)CCCCCCC1
InChIInChI=1S/C12H18BNS/c1-10-9-14-11(15-10)12(13)7-5-3-2-4-6-8-12/h9H,2-8H2,1H3
InChIKeyCVYFXLIXNMYVNK-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 123774898?
The IUPAC name of CID 123774898 (CID 123774898) is not available.
What is the SMILES notation for CID 123774898?
The canonical SMILES for CID 123774898 is [B]C1(c2ncc(C)s2)CCCCCCC1.
What is the InChIKey of CID 123774898?
The InChIKey is CVYFXLIXNMYVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNS/c1-10-9-14-11(15-10)12(13)7-5-3-2-4-6-8-12/h9H,2-8H2,1H3.
What are the key properties of CID 123774898?
CID 123774898 has a molecular weight of 219.16 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123774898 is sourced from PubChem (CID 123774898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).