(3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone

C13H10BrClOS — CID 107998381

IUPAC(3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C)c(C(=O)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C13H10BrClOS/c1-7-5-8(2)17-13(7)12(16)9-3-4-11(15)10(14)6-9/h3-6H,1-2H3
InChIKeyMCEIAVMYAUGSRI-UHFFFAOYSA-N
MW329.65 g/mol
LogP5.01
Rot. Bonds2

About (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone

(3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone (PubChem CID 107998381) has the molecular formula C13H10BrClOS and a molecular weight of 329.65 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone
PubChem CID107998381
Molecular FormulaC13H10BrClOS
Molecular Weight329.65 g/mol
Exact Mass327.93
IUPAC Name(3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C)c(C(=O)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C13H10BrClOS/c1-7-5-8(2)17-13(7)12(16)9-3-4-11(15)10(14)6-9/h3-6H,1-2H3
InChIKeyMCEIAVMYAUGSRI-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-methylthiophen-2-yl)-(3,4-dichlorophenyl)methanone
CID 65279480
(3-chloro-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methanone
CID 82875204
(3-bromo-4-chlorophenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 107998192
(3-bromo-4-chlorophenyl)-(3-bromothiophen-2-yl)methanone
CID 115566211
(2,5-dichlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone
CID 81157333
(3,5-dimethylthiophen-2-yl)-naphthalen-2-ylmethanone
CID 81156369
(3-bromo-4-fluorophenyl)-(3-bromo-5-methylthiophen-2-yl)methanone
CID 107949916
(4-bromo-2-methylphenyl)-(3,5-dimethylthiophen-2-yl)methanone
CID 81156986
(3-bromo-4-chlorophenyl)-(2,3-dimethylphenyl)methanone
CID 115565910
(3-bromo-4-chlorophenyl)-(2,4,6-trichlorophenyl)methanone
CID 107998426
(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 115565891
(4,5-dibromothiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methanone
CID 81155980

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone (CID 107998381) is (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone is Cc1cc(C)c(C(=O)c2ccc(Cl)c(Br)c2)s1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone?
The InChIKey is MCEIAVMYAUGSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClOS/c1-7-5-8(2)17-13(7)12(16)9-3-4-11(15)10(14)6-9/h3-6H,1-2H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone?
(3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone has a molecular weight of 329.65 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanone is sourced from PubChem (CID 107998381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).