(4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone

C12H8BrIOS — CID 102826651

IUPAC(4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone
SMILESCc1sc(C(=O)c2cccc(I)c2)cc1Br
InChIInChI=1S/C12H8BrIOS/c1-7-10(13)6-11(16-7)12(15)8-3-2-4-9(14)5-8/h2-6H,1H3
InChIKeyWIDSJVKMIADFHI-UHFFFAOYSA-N
MW407.07 g/mol
LogP4.65
Rot. Bonds2

About (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone

(4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone (PubChem CID 102826651) has the molecular formula C12H8BrIOS and a molecular weight of 407.07 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone
PubChem CID102826651
Molecular FormulaC12H8BrIOS
Molecular Weight407.07 g/mol
Exact Mass405.85
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone
SMILESCc1sc(C(=O)c2cccc(I)c2)cc1Br
InChIInChI=1S/C12H8BrIOS/c1-7-10(13)6-11(16-7)12(15)8-3-2-4-9(14)5-8/h2-6H,1H3
InChIKeyWIDSJVKMIADFHI-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.07
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methanone
CID 102826520
(4-bromo-5-methylthiophen-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 102826674
(4-bromo-5-methylthiophen-2-yl)-(4-methylsulfanylphenyl)methanone
CID 102826619
(4-bromo-5-methylthiophen-2-yl)-(furan-3-yl)methanone
CID 102826466
(4-bromo-5-methylthiophen-2-yl)-(3-iodothiophen-2-yl)methanone
CID 130576016
(5-ethylthiophen-2-yl)-(3-iodophenyl)methanone
CID 43160910
(5-bromofuran-3-yl)-(4-bromo-5-methylthiophen-2-yl)methanone
CID 130770138
(4-bromo-5-methylthiophen-2-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096238
(4,5-dimethylthiophen-2-yl)-(3-methylphenyl)methanone
CID 114962640
(4-bromo-5-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanone
CID 102826513
(3-bromo-4-ethoxyphenyl)-(3-iodophenyl)methanone
CID 113438012
2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethanone
CID 114967386

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone (CID 102826651) is (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone is Cc1sc(C(=O)c2cccc(I)c2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone?
The InChIKey is WIDSJVKMIADFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrIOS/c1-7-10(13)6-11(16-7)12(15)8-3-2-4-9(14)5-8/h2-6H,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone?
(4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone has a molecular weight of 407.07 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-(3-iodophenyl)methanone is sourced from PubChem (CID 102826651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).