1-bromo-8-isothiocyanatooctane

C9H16BrNS — CID 23074219

IUPAC1-bromo-8-isothiocyanatooctane
SMILESS=C=NCCCCCCCCBr
InChIInChI=1S/C9H16BrNS/c10-7-5-3-1-2-4-6-8-11-9-12/h1-8H2
InChIKeyVAKIKQPBDWPTJH-UHFFFAOYSA-N
MW250.20 g/mol
LogP3.82
Rot. Bonds8

About 1-bromo-8-isothiocyanatooctane

1-bromo-8-isothiocyanatooctane (PubChem CID 23074219) has the molecular formula C9H16BrNS and a molecular weight of 250.20 g/mol. Its IUPAC name is 1-bromo-8-isothiocyanatooctane.

Molecular Properties

Compound Name1-bromo-8-isothiocyanatooctane
PubChem CID23074219
Molecular FormulaC9H16BrNS
Molecular Weight250.20 g/mol
Exact Mass249.02
IUPAC Name1-bromo-8-isothiocyanatooctane
SMILESS=C=NCCCCCCCCBr
InChIInChI=1S/C9H16BrNS/c10-7-5-3-1-2-4-6-8-11-9-12/h1-8H2
InChIKeyVAKIKQPBDWPTJH-UHFFFAOYSA-N
XLogP3.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 53.82
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-8-isothiocyanatooctane?
The IUPAC name of 1-bromo-8-isothiocyanatooctane (CID 23074219) is 1-bromo-8-isothiocyanatooctane.
What is the SMILES notation for 1-bromo-8-isothiocyanatooctane?
The canonical SMILES for 1-bromo-8-isothiocyanatooctane is S=C=NCCCCCCCCBr.
What is the InChIKey of 1-bromo-8-isothiocyanatooctane?
The InChIKey is VAKIKQPBDWPTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNS/c10-7-5-3-1-2-4-6-8-11-9-12/h1-8H2.
What are the key properties of 1-bromo-8-isothiocyanatooctane?
1-bromo-8-isothiocyanatooctane has a molecular weight of 250.20 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-isothiocyanatooctane is sourced from PubChem (CID 23074219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).