5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran

C14H11Br2ClOS — CID 104543341

IUPAC5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Cl)c2cc(Br)cc3c2OCC3)sc1Br
InChIInChI=1S/C14H11Br2ClOS/c1-7-4-11(19-14(7)16)12(17)10-6-9(15)5-8-2-3-18-13(8)10/h4-6,12H,2-3H2,1H3
InChIKeyFDCVBGWLFQDPCI-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.84
Rot. Bonds2

About 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543341) has the molecular formula C14H11Br2ClOS and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
PubChem CID104543341
Molecular FormulaC14H11Br2ClOS
Molecular Weight422.57 g/mol
Exact Mass419.86
IUPAC Name5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Cl)c2cc(Br)cc3c2OCC3)sc1Br
InChIInChI=1S/C14H11Br2ClOS/c1-7-4-11(19-14(7)16)12(17)10-6-9(15)5-8-2-3-18-13(8)10/h4-6,12H,2-3H2,1H3
InChIKeyFDCVBGWLFQDPCI-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543958
5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543417
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543596
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543584
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-methylthiophen-2-yl)methanamine
CID 104541545
8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 79999400
5-bromo-7-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543305
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran (CID 104543341) is 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran is Cc1cc(C(Cl)c2cc(Br)cc3c2OCC3)sc1Br.
What is the InChIKey of 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is FDCVBGWLFQDPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClOS/c1-7-4-11(19-14(7)16)12(17)10-6-9(15)5-8-2-3-18-13(8)10/h4-6,12H,2-3H2,1H3.
What are the key properties of 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 422.57 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).