1-bromo-7-isothiocyanatoheptane

C8H14BrNS — CID 23074234

IUPAC1-bromo-7-isothiocyanatoheptane
SMILESS=C=NCCCCCCCBr
InChIInChI=1S/C8H14BrNS/c9-6-4-2-1-3-5-7-10-8-11/h1-7H2
InChIKeyWJHYUGBMOWMSGE-UHFFFAOYSA-N
MW236.18 g/mol
LogP3.43
Rot. Bonds7

About 1-bromo-7-isothiocyanatoheptane

1-bromo-7-isothiocyanatoheptane (PubChem CID 23074234) has the molecular formula C8H14BrNS and a molecular weight of 236.18 g/mol. Its IUPAC name is 1-bromo-7-isothiocyanatoheptane.

Molecular Properties

Compound Name1-bromo-7-isothiocyanatoheptane
PubChem CID23074234
Molecular FormulaC8H14BrNS
Molecular Weight236.18 g/mol
Exact Mass235.00
IUPAC Name1-bromo-7-isothiocyanatoheptane
SMILESS=C=NCCCCCCCBr
InChIInChI=1S/C8H14BrNS/c9-6-4-2-1-3-5-7-10-8-11/h1-7H2
InChIKeyWJHYUGBMOWMSGE-UHFFFAOYSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 53.43
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-7-isothiocyanatoheptane?
The IUPAC name of 1-bromo-7-isothiocyanatoheptane (CID 23074234) is 1-bromo-7-isothiocyanatoheptane.
What is the SMILES notation for 1-bromo-7-isothiocyanatoheptane?
The canonical SMILES for 1-bromo-7-isothiocyanatoheptane is S=C=NCCCCCCCBr.
What is the InChIKey of 1-bromo-7-isothiocyanatoheptane?
The InChIKey is WJHYUGBMOWMSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNS/c9-6-4-2-1-3-5-7-10-8-11/h1-7H2.
What are the key properties of 1-bromo-7-isothiocyanatoheptane?
1-bromo-7-isothiocyanatoheptane has a molecular weight of 236.18 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-isothiocyanatoheptane is sourced from PubChem (CID 23074234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).