7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene

C14H14Br2S — CID 103165984

IUPAC7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene
SMILESBrc1cccc2c(C(Br)CC3CCC3)csc12
InChIInChI=1S/C14H14Br2S/c15-12-6-2-5-10-11(8-17-14(10)12)13(16)7-9-3-1-4-9/h2,5-6,8-9,13H,1,3-4,7H2
InChIKeyPQTXABNIFWCOMW-UHFFFAOYSA-N
MW374.14 g/mol
LogP6.29
Rot. Bonds3

About 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene

7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene (PubChem CID 103165984) has the molecular formula C14H14Br2S and a molecular weight of 374.14 g/mol. Its IUPAC name is 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene
PubChem CID103165984
Molecular FormulaC14H14Br2S
Molecular Weight374.14 g/mol
Exact Mass371.92
IUPAC Name7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene
SMILESBrc1cccc2c(C(Br)CC3CCC3)csc12
InChIInChI=1S/C14H14Br2S/c15-12-6-2-5-10-11(8-17-14(10)12)13(16)7-9-3-1-4-9/h2,5-6,8-9,13H,1,3-4,7H2
InChIKeyPQTXABNIFWCOMW-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.14
LogP ≤ 56.29
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-(1-bromo-2-cyclohexylethyl)-1-benzothiophene
CID 81147613
1-(7-bromo-1-benzothiophen-3-yl)-2-cyclohexylethanamine
CID 81141835
(7-bromo-1-benzothiophen-3-yl)-cyclopentylmethanol
CID 81153438
7-bromo-3-[1-bromo-2-(3-bromophenyl)ethyl]-1-benzothiophene
CID 81147610
7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene
CID 81147108
7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
CID 81146415
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 81141916
7-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-1-benzothiophene
CID 114021677
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
CID 81146687
(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine
CID 114825350
(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclopentyl)methanamine
CID 81142140

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene?
The IUPAC name of 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene (CID 103165984) is 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene?
The canonical SMILES for 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene is Brc1cccc2c(C(Br)CC3CCC3)csc12.
What is the InChIKey of 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene?
The InChIKey is PQTXABNIFWCOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2S/c15-12-6-2-5-10-11(8-17-14(10)12)13(16)7-9-3-1-4-9/h2,5-6,8-9,13H,1,3-4,7H2.
What are the key properties of 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene?
7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene has a molecular weight of 374.14 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene is sourced from PubChem (CID 103165984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).