(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

C15H18Br2O2S — CID 115787316

IUPAC(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H18Br2O2S/c16-11-8-12(20-14(11)17)13(18)10-4-7-19-15(9-10)5-2-1-3-6-15/h8,10H,1-7,9H2
InChIKeyQUBHLOWJQAISTN-UHFFFAOYSA-N
MW422.18 g/mol
LogP5.59
Rot. Bonds2

About (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115787316) has the molecular formula C15H18Br2O2S and a molecular weight of 422.18 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115787316
Molecular FormulaC15H18Br2O2S
Molecular Weight422.18 g/mol
Exact Mass419.94
IUPAC Name(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H18Br2O2S/c16-11-8-12(20-14(11)17)13(18)10-4-7-19-15(9-10)5-2-1-3-6-15/h8,10H,1-7,9H2
InChIKeyQUBHLOWJQAISTN-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.18
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921875
5-oxaspiro[3.5]nonan-8-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115783913
5-oxaspiro[3.5]nonan-8-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115783848
1-benzothiophen-2-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783991
(5-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787252
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116602799
(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787426
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940
(5-methylfuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787732
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787814

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (CID 115787316) is (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is O=C(c1cc(Br)c(Br)s1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is QUBHLOWJQAISTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O2S/c16-11-8-12(20-14(11)17)13(18)10-4-7-19-15(9-10)5-2-1-3-6-15/h8,10H,1-7,9H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 422.18 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115787316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).