2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene

C12H16BrClS — CID 64509536

IUPAC2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene
SMILESClC1CCCCC(Cc2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrClS/c13-12-6-5-11(15-12)8-9-3-1-2-4-10(14)7-9/h5-6,9-10H,1-4,7-8H2
InChIKeyXCTJAZXLRQLNLR-UHFFFAOYSA-N
MW307.68 g/mol
LogP5.24
Rot. Bonds2

About 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene

2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene (PubChem CID 64509536) has the molecular formula C12H16BrClS and a molecular weight of 307.68 g/mol. Its IUPAC name is 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene
PubChem CID64509536
Molecular FormulaC12H16BrClS
Molecular Weight307.68 g/mol
Exact Mass305.98
IUPAC Name2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene
SMILESClC1CCCCC(Cc2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrClS/c13-12-6-5-11(15-12)8-9-3-1-2-4-10(14)7-9/h5-6,9-10H,1-4,7-8H2
InChIKeyXCTJAZXLRQLNLR-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.68
LogP ≤ 55.24
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-5-[(3-chlorocycloheptyl)methyl]thiophene?
The IUPAC name of 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene (CID 64509536) is 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene?
The canonical SMILES for 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene is ClC1CCCCC(Cc2ccc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene?
The InChIKey is XCTJAZXLRQLNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClS/c13-12-6-5-11(15-12)8-9-3-1-2-4-10(14)7-9/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene?
2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene has a molecular weight of 307.68 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene is sourced from PubChem (CID 64509536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).