1-bromo-6-isothiocyanatohexane

C7H12BrNS — CID 23074245

IUPAC1-bromo-6-isothiocyanatohexane
SMILESS=C=NCCCCCCBr
InChIInChI=1S/C7H12BrNS/c8-5-3-1-2-4-6-9-7-10/h1-6H2
InChIKeyDOCFBDOWKKYTTR-UHFFFAOYSA-N
MW222.15 g/mol
LogP3.04
Rot. Bonds6

About 1-bromo-6-isothiocyanatohexane

1-bromo-6-isothiocyanatohexane (PubChem CID 23074245) has the molecular formula C7H12BrNS and a molecular weight of 222.15 g/mol. Its IUPAC name is 1-bromo-6-isothiocyanatohexane.

Molecular Properties

Compound Name1-bromo-6-isothiocyanatohexane
PubChem CID23074245
Molecular FormulaC7H12BrNS
Molecular Weight222.15 g/mol
Exact Mass220.99
IUPAC Name1-bromo-6-isothiocyanatohexane
SMILESS=C=NCCCCCCBr
InChIInChI=1S/C7H12BrNS/c8-5-3-1-2-4-6-9-7-10/h1-6H2
InChIKeyDOCFBDOWKKYTTR-UHFFFAOYSA-N
XLogP3.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 53.04
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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Related Compounds

1-Bromo-11-isothiocyanatoundecane
CID 20821745
1-Bromo-4-isothiocyanatobutane
CID 23074196
1-Bromo-10-isothiocyanatodecane
CID 23074218
1-Bromo-8-isothiocyanatooctane
CID 23074219
1-Bromo-7-isothiocyanatoheptane
CID 23074234
1-Bromo-9-isothiocyanatononane
CID 23074241
1-Bromo-5-isothiocyanatopentane
CID 23074246
N-(6-bromohexyl)methanimine
CID 147930305
2-Bromo-1-isothiocyanatopentane
CID 175174970

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-isothiocyanatohexane?
The IUPAC name of 1-bromo-6-isothiocyanatohexane (CID 23074245) is 1-bromo-6-isothiocyanatohexane.
What is the SMILES notation for 1-bromo-6-isothiocyanatohexane?
The canonical SMILES for 1-bromo-6-isothiocyanatohexane is S=C=NCCCCCCBr.
What is the InChIKey of 1-bromo-6-isothiocyanatohexane?
The InChIKey is DOCFBDOWKKYTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNS/c8-5-3-1-2-4-6-9-7-10/h1-6H2.
What are the key properties of 1-bromo-6-isothiocyanatohexane?
1-bromo-6-isothiocyanatohexane has a molecular weight of 222.15 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-isothiocyanatohexane is sourced from PubChem (CID 23074245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).