2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene

C14H11Br3S — CID 80534520

IUPAC2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
SMILESBrc1cc(C(Br)c2ccc3c(c2)CCC3)sc1Br
InChIInChI=1S/C14H11Br3S/c15-11-7-12(18-14(11)17)13(16)10-5-4-8-2-1-3-9(8)6-10/h4-7,13H,1-3H2
InChIKeyBZQBDKRAWOFJDB-UHFFFAOYSA-N
MW451.02 g/mol
LogP6.25
Rot. Bonds2

About 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene

2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene (PubChem CID 80534520) has the molecular formula C14H11Br3S and a molecular weight of 451.02 g/mol. Its IUPAC name is 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
PubChem CID80534520
Molecular FormulaC14H11Br3S
Molecular Weight451.02 g/mol
Exact Mass447.81
IUPAC Name2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
SMILESBrc1cc(C(Br)c2ccc3c(c2)CCC3)sc1Br
InChIInChI=1S/C14H11Br3S/c15-11-7-12(18-14(11)17)13(16)10-5-4-8-2-1-3-9(8)6-10/h4-7,13H,1-3H2
InChIKeyBZQBDKRAWOFJDB-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.02
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(4-bromophenyl)methyl]-2,3-dihydro-1H-indene
CID 63439245
5-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81476485
2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
CID 80534322
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
5-[bromo-(4-fluorophenyl)methyl]-2,3-dihydro-1H-indene
CID 63437148
6-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107957814
2-bromo-4-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]thiophene
CID 107964594
6-[bromo-(4-bromo-3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439086
(5-bromo-4-chlorothiophen-2-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 80530682
5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294565
6-[bromo-(2,5-dibromophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 114374963
2-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]naphthalene
CID 63440446

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene (CID 80534520) is 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene is Brc1cc(C(Br)c2ccc3c(c2)CCC3)sc1Br.
What is the InChIKey of 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene?
The InChIKey is BZQBDKRAWOFJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3S/c15-11-7-12(18-14(11)17)13(16)10-5-4-8-2-1-3-9(8)6-10/h4-7,13H,1-3H2.
What are the key properties of 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene?
2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene has a molecular weight of 451.02 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene is sourced from PubChem (CID 80534520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).