1-bromo-9-isothiocyanatononane

C10H18BrNS — CID 23074241

IUPAC1-bromo-9-isothiocyanatononane
SMILESS=C=NCCCCCCCCCBr
InChIInChI=1S/C10H18BrNS/c11-8-6-4-2-1-3-5-7-9-12-10-13/h1-9H2
InChIKeyLWYYZECKAQSLJA-UHFFFAOYSA-N
MW264.23 g/mol
LogP4.21
Rot. Bonds9

About 1-bromo-9-isothiocyanatononane

1-bromo-9-isothiocyanatononane (PubChem CID 23074241) has the molecular formula C10H18BrNS and a molecular weight of 264.23 g/mol. Its IUPAC name is 1-bromo-9-isothiocyanatononane.

Molecular Properties

Compound Name1-bromo-9-isothiocyanatononane
PubChem CID23074241
Molecular FormulaC10H18BrNS
Molecular Weight264.23 g/mol
Exact Mass263.03
IUPAC Name1-bromo-9-isothiocyanatononane
SMILESS=C=NCCCCCCCCCBr
InChIInChI=1S/C10H18BrNS/c11-8-6-4-2-1-3-5-7-9-12-10-13/h1-9H2
InChIKeyLWYYZECKAQSLJA-UHFFFAOYSA-N
XLogP4.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 54.21
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-9-isothiocyanatononane?
The IUPAC name of 1-bromo-9-isothiocyanatononane (CID 23074241) is 1-bromo-9-isothiocyanatononane.
What is the SMILES notation for 1-bromo-9-isothiocyanatononane?
The canonical SMILES for 1-bromo-9-isothiocyanatononane is S=C=NCCCCCCCCCBr.
What is the InChIKey of 1-bromo-9-isothiocyanatononane?
The InChIKey is LWYYZECKAQSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNS/c11-8-6-4-2-1-3-5-7-9-12-10-13/h1-9H2.
What are the key properties of 1-bromo-9-isothiocyanatononane?
1-bromo-9-isothiocyanatononane has a molecular weight of 264.23 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9-isothiocyanatononane is sourced from PubChem (CID 23074241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).