CID 163603993

C12H22BOS — CID 163603993

IUPAC—
SMILESCCCCCCCCC1C=C([B]O)SC1
InChIInChI=1S/C12H22BOS/c1-2-3-4-5-6-7-8-11-9-12(13-14)15-10-11/h9,11,14H,2-8,10H2,1H3
InChIKeyBDCDHDSTGHWRIJ-UHFFFAOYSA-N
MW225.19 g/mol
LogP3.55
Rot. Bonds8

About CID 163603993

CID 163603993 (PubChem CID 163603993) has the molecular formula C12H22BOS and a molecular weight of 225.19 g/mol.

Molecular Properties

Compound NameCID 163603993
PubChem CID163603993
Molecular FormulaC12H22BOS
Molecular Weight225.19 g/mol
Exact Mass225.15
IUPAC Name—
SMILESCCCCCCCCC1C=C([B]O)SC1
InChIInChI=1S/C12H22BOS/c1-2-3-4-5-6-7-8-11-9-12(13-14)15-10-11/h9,11,14H,2-8,10H2,1H3
InChIKeyBDCDHDSTGHWRIJ-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 163603993?
The IUPAC name of CID 163603993 (CID 163603993) is not available.
What is the SMILES notation for CID 163603993?
The canonical SMILES for CID 163603993 is CCCCCCCCC1C=C([B]O)SC1.
What is the InChIKey of CID 163603993?
The InChIKey is BDCDHDSTGHWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BOS/c1-2-3-4-5-6-7-8-11-9-12(13-14)15-10-11/h9,11,14H,2-8,10H2,1H3.
What are the key properties of CID 163603993?
CID 163603993 has a molecular weight of 225.19 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163603993 is sourced from PubChem (CID 163603993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).