3-[bromo(cyclooctyl)methyl]-1-benzothiophene

C17H21BrS — CID 65020600

IUPAC3-[bromo(cyclooctyl)methyl]-1-benzothiophene
SMILESBrC(c1csc2ccccc12)C1CCCCCCC1
InChIInChI=1S/C17H21BrS/c18-17(13-8-4-2-1-3-5-9-13)15-12-19-16-11-7-6-10-14(15)16/h6-7,10-13,17H,1-5,8-9H2
InChIKeyQRHYTDMGVSMWAO-UHFFFAOYSA-N
MW337.33 g/mol
LogP6.70
Rot. Bonds2

About 3-[bromo(cyclooctyl)methyl]-1-benzothiophene

3-[bromo(cyclooctyl)methyl]-1-benzothiophene (PubChem CID 65020600) has the molecular formula C17H21BrS and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[bromo(cyclooctyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo(cyclooctyl)methyl]-1-benzothiophene
PubChem CID65020600
Molecular FormulaC17H21BrS
Molecular Weight337.33 g/mol
Exact Mass336.05
IUPAC Name3-[bromo(cyclooctyl)methyl]-1-benzothiophene
SMILESBrC(c1csc2ccccc12)C1CCCCCCC1
InChIInChI=1S/C17H21BrS/c18-17(13-8-4-2-1-3-5-9-13)15-12-19-16-11-7-6-10-14(15)16/h6-7,10-13,17H,1-5,8-9H2
InChIKeyQRHYTDMGVSMWAO-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 56.70
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

(S)-1-benzothiophen-3-yl(cyclohexyl)methanamine;hydrochloride
CID 171224599
3-[1-benzothiophen-3-yl(bromo)methyl]oxolane
CID 61276898
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
1-(1-benzothiophen-3-yl)-1-cyclohexyl-N-methylmethanamine
CID 43485797
[1-benzothiophen-3-yl(cyclohexyl)methyl]hydrazine
CID 105282068
2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
CID 104521507
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427
3-(dibromomethyl)-1-benzothiophene
CID 175195145
1-(1-benzothiophen-3-yl)-2-cyclohexyl-N-methylethanamine
CID 43485761
(S)-1-benzothiophen-3-yl(cyclopropyl)methanamine;hydrochloride
CID 171224597
4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
CID 66777972

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(cyclooctyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo(cyclooctyl)methyl]-1-benzothiophene (CID 65020600) is 3-[bromo(cyclooctyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo(cyclooctyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo(cyclooctyl)methyl]-1-benzothiophene is BrC(c1csc2ccccc12)C1CCCCCCC1.
What is the InChIKey of 3-[bromo(cyclooctyl)methyl]-1-benzothiophene?
The InChIKey is QRHYTDMGVSMWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrS/c18-17(13-8-4-2-1-3-5-9-13)15-12-19-16-11-7-6-10-14(15)16/h6-7,10-13,17H,1-5,8-9H2.
What are the key properties of 3-[bromo(cyclooctyl)methyl]-1-benzothiophene?
3-[bromo(cyclooctyl)methyl]-1-benzothiophene has a molecular weight of 337.33 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(cyclooctyl)methyl]-1-benzothiophene is sourced from PubChem (CID 65020600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).