2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene

C8H11BrS — CID 89120744

IUPAC2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene
SMILESBrC1CC2=C(CCCC2)S1
InChIInChI=1S/C8H11BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h8H,1-5H2
InChIKeyAZCHAMDAAKHCGF-UHFFFAOYSA-N
MW219.15 g/mol
LogP3.67
Rot. Bonds

About 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene

2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene (PubChem CID 89120744) has the molecular formula C8H11BrS and a molecular weight of 219.15 g/mol. Its IUPAC name is 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene
PubChem CID89120744
Molecular FormulaC8H11BrS
Molecular Weight219.15 g/mol
Exact Mass217.98
IUPAC Name2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene
SMILESBrC1CC2=C(CCCC2)S1
InChIInChI=1S/C8H11BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h8H,1-5H2
InChIKeyAZCHAMDAAKHCGF-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene?
The IUPAC name of 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene (CID 89120744) is 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene.
What is the SMILES notation for 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene?
The canonical SMILES for 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene is BrC1CC2=C(CCCC2)S1.
What is the InChIKey of 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene?
The InChIKey is AZCHAMDAAKHCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h8H,1-5H2.
What are the key properties of 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene?
2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene has a molecular weight of 219.15 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,3,4,5,6,7-hexahydro-1-benzothiophene is sourced from PubChem (CID 89120744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).