(4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone

C15H12Br2OS — CID 107967818

IUPAC(4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1ccc(C2CCC2)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H12Br2OS/c16-13-8-12(15(17)19-13)14(18)11-6-4-10(5-7-11)9-2-1-3-9/h4-9H,1-3H2
InChIKeyALVGQNPRXPHAKI-UHFFFAOYSA-N
MW400.14 g/mol
LogP5.77
Rot. Bonds3

About (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone

(4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 107967818) has the molecular formula C15H12Br2OS and a molecular weight of 400.14 g/mol. Its IUPAC name is (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone
PubChem CID107967818
Molecular FormulaC15H12Br2OS
Molecular Weight400.14 g/mol
Exact Mass397.90
IUPAC Name(4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1ccc(C2CCC2)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H12Br2OS/c16-13-8-12(15(17)19-13)14(18)11-6-4-10(5-7-11)9-2-1-3-9/h4-9H,1-3H2
InChIKeyALVGQNPRXPHAKI-UHFFFAOYSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.14
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 43344984
(2-amino-5-bromophenyl)-(4-cyclobutylphenyl)methanone
CID 116505708
(2-amino-5-fluorophenyl)-(4-cyclobutylphenyl)methanone
CID 116505707
(4-bromophenyl)-(4-cyclohexylphenyl)methanone
CID 43338426
[3,5-bis(4-cyclohexylbenzoyl)phenyl]-(4-cyclohexylphenyl)methanone
CID 3766004
(3-amino-5-bromophenyl)-(4-cyclobutylphenyl)methanone
CID 116597248
(4-cyclobutylphenyl)-(2,3,4-trifluorophenyl)methanone
CID 115807772
(4-cyclobutylphenyl)-(thiadiazol-5-yl)methanone
CID 105131700
cycloheptyl-(2,5-dibromothiophen-3-yl)methanone
CID 63491664
cyclooctyl-(2,5-dibromothiophen-3-yl)methanone
CID 65018538
(5-bromo-3-pyridinyl)-(4-cyclohexylphenyl)methanone
CID 43338411
(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107967908

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone (CID 107967818) is (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone is O=C(c1ccc(C2CCC2)cc1)c1cc(Br)sc1Br.
What is the InChIKey of (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is ALVGQNPRXPHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2OS/c16-13-8-12(15(17)19-13)14(18)11-6-4-10(5-7-11)9-2-1-3-9/h4-9H,1-3H2.
What are the key properties of (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
(4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 400.14 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 107967818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).