(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone

C12H8Br2OS2 — CID 80532450

IUPAC(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H8Br2OS2/c1-16-8-4-2-7(3-5-8)11(15)10-6-9(13)12(14)17-10/h2-6H,1H3
InChIKeyYZOMELRCELRSAF-UHFFFAOYSA-N
MW392.14 g/mol
LogP5.23
Rot. Bonds3

About (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone

(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 80532450) has the molecular formula C12H8Br2OS2 and a molecular weight of 392.14 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID80532450
Molecular FormulaC12H8Br2OS2
Molecular Weight392.14 g/mol
Exact Mass389.84
IUPAC Name(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H8Br2OS2/c1-16-8-4-2-7(3-5-8)11(15)10-6-9(13)12(14)17-10/h2-6H,1H3
InChIKeyYZOMELRCELRSAF-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.14
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-5-methylthiophen-2-yl)-(4-methylsulfanylphenyl)methanone
CID 102826619
(4,5-dibromothiophen-2-yl)-(4-propylphenyl)methanone
CID 80536800
(5-chloro-4-methylthiophen-2-yl)-(4-methylsulfanylphenyl)methanone
CID 102763071
4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
CID 80536523
5-(4,5-dibromothiophene-2-carbonyl)-1,3-dimethylbenzimidazol-2-one
CID 80534198
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 42235677
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 80532389
(5-bromo-4-methylthiophen-2-yl)-(4-methylphenyl)methanone
CID 79982080
[4-bromo-5-(4-methylphenyl)thiophen-2-yl]-(4-methylphenyl)methanone
CID 177421349
(5-bromo-4-chlorothiophen-2-yl)-(4-methylphenyl)methanone
CID 80531734
(3,5-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 2758307
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 80532521

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone (CID 80532450) is (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is YZOMELRCELRSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2OS2/c1-16-8-4-2-7(3-5-8)11(15)10-6-9(13)12(14)17-10/h2-6H,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone?
(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 392.14 g/mol, XLogP of 5.23, 3 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)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 80532450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).