1-bromo-5-isothiocyanatopentane

C6H10BrNS — CID 23074246

IUPAC1-bromo-5-isothiocyanatopentane
SMILESS=C=NCCCCCBr
InChIInChI=1S/C6H10BrNS/c7-4-2-1-3-5-8-6-9/h1-5H2
InChIKeySDQYAQPWGHUFST-UHFFFAOYSA-N
MW208.12 g/mol
LogP2.65
Rot. Bonds5

About 1-bromo-5-isothiocyanatopentane

1-bromo-5-isothiocyanatopentane (PubChem CID 23074246) has the molecular formula C6H10BrNS and a molecular weight of 208.12 g/mol. Its IUPAC name is 1-bromo-5-isothiocyanatopentane.

Molecular Properties

Compound Name1-bromo-5-isothiocyanatopentane
PubChem CID23074246
Molecular FormulaC6H10BrNS
Molecular Weight208.12 g/mol
Exact Mass206.97
IUPAC Name1-bromo-5-isothiocyanatopentane
SMILESS=C=NCCCCCBr
InChIInChI=1S/C6H10BrNS/c7-4-2-1-3-5-8-6-9/h1-5H2
InChIKeySDQYAQPWGHUFST-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 52.65
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-5-isothiocyanatopentane?
The IUPAC name of 1-bromo-5-isothiocyanatopentane (CID 23074246) is 1-bromo-5-isothiocyanatopentane.
What is the SMILES notation for 1-bromo-5-isothiocyanatopentane?
The canonical SMILES for 1-bromo-5-isothiocyanatopentane is S=C=NCCCCCBr.
What is the InChIKey of 1-bromo-5-isothiocyanatopentane?
The InChIKey is SDQYAQPWGHUFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNS/c7-4-2-1-3-5-8-6-9/h1-5H2.
What are the key properties of 1-bromo-5-isothiocyanatopentane?
1-bromo-5-isothiocyanatopentane has a molecular weight of 208.12 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-isothiocyanatopentane is sourced from PubChem (CID 23074246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).