cyclooctyl-(3,4-dibromothiophen-2-yl)methanone

C13H16Br2OS — CID 79602537

IUPACcyclooctyl-(3,4-dibromothiophen-2-yl)methanone
SMILESO=C(c1scc(Br)c1Br)C1CCCCCCC1
InChIInChI=1S/C13H16Br2OS/c14-10-8-17-13(11(10)15)12(16)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2
InChIKeyYZGDYJVUHSRJMX-UHFFFAOYSA-N
MW380.15 g/mol
LogP5.82
Rot. Bonds2

About cyclooctyl-(3,4-dibromothiophen-2-yl)methanone

cyclooctyl-(3,4-dibromothiophen-2-yl)methanone (PubChem CID 79602537) has the molecular formula C13H16Br2OS and a molecular weight of 380.15 g/mol. Its IUPAC name is cyclooctyl-(3,4-dibromothiophen-2-yl)methanone.

Molecular Properties

Compound Namecyclooctyl-(3,4-dibromothiophen-2-yl)methanone
PubChem CID79602537
Molecular FormulaC13H16Br2OS
Molecular Weight380.15 g/mol
Exact Mass377.93
IUPAC Namecyclooctyl-(3,4-dibromothiophen-2-yl)methanone
SMILESO=C(c1scc(Br)c1Br)C1CCCCCCC1
InChIInChI=1S/C13H16Br2OS/c14-10-8-17-13(11(10)15)12(16)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2
InChIKeyYZGDYJVUHSRJMX-UHFFFAOYSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.15
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dibromothiophene-2-carbonyl)cyclopentane-1-carboxylic acid
CID 114392037
(3,4-dibromothiophen-2-yl)-(oxolan-2-yl)methanone
CID 79602229
(5-bromothiophen-3-yl)-cyclohexylmethanone
CID 105076809
(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone
CID 103407872
(3,4-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methanone
CID 81330613
(3,4-dibromothiophen-2-yl)-(2-methyloxolan-3-yl)methanone
CID 79759375
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
3,4-dibromothiophene-2-carboxylic acid
CID 625409
(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
CID 81142341
(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone
CID 102826592
(2-bromothiophen-3-yl)-cyclopentylmethanone
CID 164654275
(5-bromothiophen-2-yl)-cyclooctylmethanone
CID 65018784

Frequently Asked Questions

What is the IUPAC name of cyclooctyl-(3,4-dibromothiophen-2-yl)methanone?
The IUPAC name of cyclooctyl-(3,4-dibromothiophen-2-yl)methanone (CID 79602537) is cyclooctyl-(3,4-dibromothiophen-2-yl)methanone.
What is the SMILES notation for cyclooctyl-(3,4-dibromothiophen-2-yl)methanone?
The canonical SMILES for cyclooctyl-(3,4-dibromothiophen-2-yl)methanone is O=C(c1scc(Br)c1Br)C1CCCCCCC1.
What is the InChIKey of cyclooctyl-(3,4-dibromothiophen-2-yl)methanone?
The InChIKey is YZGDYJVUHSRJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2OS/c14-10-8-17-13(11(10)15)12(16)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2.
What are the key properties of cyclooctyl-(3,4-dibromothiophen-2-yl)methanone?
cyclooctyl-(3,4-dibromothiophen-2-yl)methanone has a molecular weight of 380.15 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl-(3,4-dibromothiophen-2-yl)methanone is sourced from PubChem (CID 79602537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).