7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene

C16H11Br2ClS — CID 81146832

IUPAC7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C(Br)c2csc3c(Br)cccc23)cc1Cl
InChIInChI=1S/C16H11Br2ClS/c1-9-5-6-10(7-14(9)19)15(18)12-8-20-16-11(12)3-2-4-13(16)17/h2-8,15H,1H3
InChIKeyFBNIYCDJHVYDHD-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.11
Rot. Bonds2

About 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene

7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene (PubChem CID 81146832) has the molecular formula C16H11Br2ClS and a molecular weight of 430.59 g/mol. Its IUPAC name is 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
PubChem CID81146832
Molecular FormulaC16H11Br2ClS
Molecular Weight430.59 g/mol
Exact Mass427.86
IUPAC Name7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C(Br)c2csc3c(Br)cccc23)cc1Cl
InChIInChI=1S/C16H11Br2ClS/c1-9-5-6-10(7-14(9)19)15(18)12-8-20-16-11(12)3-2-4-13(16)17/h2-8,15H,1H3
InChIKeyFBNIYCDJHVYDHD-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.11
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

7-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-1-benzothiophene
CID 114021677
7-bromo-3-[bromo-(2,4-dichlorophenyl)methyl]-1-benzothiophene
CID 81147356
1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene
CID 79590704
7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene
CID 81148280
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
CID 81154172
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine
CID 103220494
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871496
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-2-methylphenyl)methanol
CID 107098916
(7-bromo-1-benzothiophen-3-yl)-(4-bromo-2-chlorophenyl)methanol
CID 81153521
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-5-methylphenyl)methanol
CID 81324957

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene (CID 81146832) is 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene is Cc1ccc(C(Br)c2csc3c(Br)cccc23)cc1Cl.
What is the InChIKey of 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene?
The InChIKey is FBNIYCDJHVYDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClS/c1-9-5-6-10(7-14(9)19)15(18)12-8-20-16-11(12)3-2-4-13(16)17/h2-8,15H,1H3.
What are the key properties of 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene?
7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene has a molecular weight of 430.59 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 81146832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).