2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

C14H11Br2ClS — CID 63429641

IUPAC2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESClC(c1cc2c(s1)CCC2)c1cc(Br)ccc1Br
InChIInChI=1S/C14H11Br2ClS/c15-9-4-5-11(16)10(7-9)14(17)13-6-8-2-1-3-12(8)18-13/h4-7,14H,1-3H2
InChIKeyBWVNXJKNXACPIL-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.09
Rot. Bonds2

About 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 63429641) has the molecular formula C14H11Br2ClS and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID63429641
Molecular FormulaC14H11Br2ClS
Molecular Weight406.57 g/mol
Exact Mass403.86
IUPAC Name2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESClC(c1cc2c(s1)CCC2)c1cc(Br)ccc1Br
InChIInChI=1S/C14H11Br2ClS/c15-9-4-5-11(16)10(7-9)14(17)13-6-8-2-1-3-12(8)18-13/h4-7,14H,1-3H2
InChIKeyBWVNXJKNXACPIL-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.09
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-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 63429641) is 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is ClC(c1cc2c(s1)CCC2)c1cc(Br)ccc1Br.
What is the InChIKey of 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is BWVNXJKNXACPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClS/c15-9-4-5-11(16)10(7-9)14(17)13-6-8-2-1-3-12(8)18-13/h4-7,14H,1-3H2.
What are the key properties of 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 406.57 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 63429641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).