3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene

C9H10BrClS — CID 80535825

IUPAC3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene
SMILESCC1CC1C(Cl)c1sccc1Br
InChIInChI=1S/C9H10BrClS/c1-5-4-6(5)8(11)9-7(10)2-3-12-9/h2-3,5-6,8H,4H2,1H3
InChIKeyIMXHQSRINNKHEY-UHFFFAOYSA-N
MW265.60 g/mol
LogP4.45
Rot. Bonds2

About 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene

3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene (PubChem CID 80535825) has the molecular formula C9H10BrClS and a molecular weight of 265.60 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene
PubChem CID80535825
Molecular FormulaC9H10BrClS
Molecular Weight265.60 g/mol
Exact Mass263.94
IUPAC Name3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene
SMILESCC1CC1C(Cl)c1sccc1Br
InChIInChI=1S/C9H10BrClS/c1-5-4-6(5)8(11)9-7(10)2-3-12-9/h2-3,5-6,8H,4H2,1H3
InChIKeyIMXHQSRINNKHEY-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.60
LogP ≤ 54.45
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 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene (CID 80535825) is 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene is CC1CC1C(Cl)c1sccc1Br.
What is the InChIKey of 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene?
The InChIKey is IMXHQSRINNKHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClS/c1-5-4-6(5)8(11)9-7(10)2-3-12-9/h2-3,5-6,8H,4H2,1H3.
What are the key properties of 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene?
3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene has a molecular weight of 265.60 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene is sourced from PubChem (CID 80535825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).