3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene

C13H17Br2ClS — CID 102836764

IUPAC3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
SMILESClc1sc(C(Br)C2CCCCCCC2)cc1Br
InChIInChI=1S/C13H17Br2ClS/c14-10-8-11(17-13(10)16)12(15)9-6-4-2-1-3-5-7-9/h8-9,12H,1-7H2
InChIKeyBGRRTSOKETVLOK-UHFFFAOYSA-N
MW400.61 g/mol
LogP6.96
Rot. Bonds2

About 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene

3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene (PubChem CID 102836764) has the molecular formula C13H17Br2ClS and a molecular weight of 400.61 g/mol. Its IUPAC name is 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
PubChem CID102836764
Molecular FormulaC13H17Br2ClS
Molecular Weight400.61 g/mol
Exact Mass397.91
IUPAC Name3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
SMILESClc1sc(C(Br)C2CCCCCCC2)cc1Br
InChIInChI=1S/C13H17Br2ClS/c14-10-8-11(17-13(10)16)12(15)9-6-4-2-1-3-5-7-9/h8-9,12H,1-7H2
InChIKeyBGRRTSOKETVLOK-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.96
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

3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
CID 80534412
5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
CID 102765001
3-bromo-2-chloro-5-(1-chloro-2-cycloheptylethyl)thiophene
CID 102836528
3-bromo-5-[bromo(cyclobutyl)methyl]-2-methylthiophene
CID 102835800
N-[(4-bromo-5-chlorothiophen-2-yl)-cyclopentylmethyl]ethanamine
CID 102828558
azepan-2-yl-(4-bromo-5-chlorothiophen-2-yl)methanol
CID 102830007
1-(4-bromo-5-chlorothiophen-2-yl)-3-cyclohexylpropan-1-amine
CID 102828089
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethanol
CID 103165549
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate
CID 102840978
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclopropyl-N-methylpropan-1-amine
CID 102828326
1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine
CID 102828328

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene (CID 102836764) is 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene is Clc1sc(C(Br)C2CCCCCCC2)cc1Br.
What is the InChIKey of 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene?
The InChIKey is BGRRTSOKETVLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2ClS/c14-10-8-11(17-13(10)16)12(15)9-6-4-2-1-3-5-7-9/h8-9,12H,1-7H2.
What are the key properties of 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene?
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene has a molecular weight of 400.61 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene is sourced from PubChem (CID 102836764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).