1-bromo-11-isothiocyanatoundecane

C12H22BrNS — CID 20821745

IUPAC1-bromo-11-isothiocyanatoundecane
SMILESS=C=NCCCCCCCCCCCBr
InChIInChI=1S/C12H22BrNS/c13-10-8-6-4-2-1-3-5-7-9-11-14-12-15/h1-11H2
InChIKeyCCCMCTMDFAZJMX-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.99
Rot. Bonds11

About 1-bromo-11-isothiocyanatoundecane

1-bromo-11-isothiocyanatoundecane (PubChem CID 20821745) has the molecular formula C12H22BrNS and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-bromo-11-isothiocyanatoundecane.

Molecular Properties

Compound Name1-bromo-11-isothiocyanatoundecane
PubChem CID20821745
Molecular FormulaC12H22BrNS
Molecular Weight292.29 g/mol
Exact Mass291.07
IUPAC Name1-bromo-11-isothiocyanatoundecane
SMILESS=C=NCCCCCCCCCCCBr
InChIInChI=1S/C12H22BrNS/c13-10-8-6-4-2-1-3-5-7-9-11-14-12-15/h1-11H2
InChIKeyCCCMCTMDFAZJMX-UHFFFAOYSA-N
XLogP4.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-11-isothiocyanatoundecane?
The IUPAC name of 1-bromo-11-isothiocyanatoundecane (CID 20821745) is 1-bromo-11-isothiocyanatoundecane.
What is the SMILES notation for 1-bromo-11-isothiocyanatoundecane?
The canonical SMILES for 1-bromo-11-isothiocyanatoundecane is S=C=NCCCCCCCCCCCBr.
What is the InChIKey of 1-bromo-11-isothiocyanatoundecane?
The InChIKey is CCCMCTMDFAZJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNS/c13-10-8-6-4-2-1-3-5-7-9-11-14-12-15/h1-11H2.
What are the key properties of 1-bromo-11-isothiocyanatoundecane?
1-bromo-11-isothiocyanatoundecane has a molecular weight of 292.29 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-11-isothiocyanatoundecane is sourced from PubChem (CID 20821745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).