(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone

C16H14BrIOS — CID 69261943

IUPAC(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)c2cc(I)c(SC)cc2Br)cc1
InChIInChI=1S/C16H14BrIOS/c1-3-10-4-6-11(7-5-10)16(19)12-8-14(18)15(20-2)9-13(12)17/h4-9H,3H2,1-2H3
InChIKeyHYZQDCIVYWAUHF-UHFFFAOYSA-N
MW461.16 g/mol
LogP5.57
Rot. Bonds4

About (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone

(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone (PubChem CID 69261943) has the molecular formula C16H14BrIOS and a molecular weight of 461.16 g/mol. Its IUPAC name is (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone
PubChem CID69261943
Molecular FormulaC16H14BrIOS
Molecular Weight461.16 g/mol
Exact Mass459.90
IUPAC Name(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)c2cc(I)c(SC)cc2Br)cc1
InChIInChI=1S/C16H14BrIOS/c1-3-10-4-6-11(7-5-10)16(19)12-8-14(18)15(20-2)9-13(12)17/h4-9H,3H2,1-2H3
InChIKeyHYZQDCIVYWAUHF-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.16
LogP ≤ 55.57
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

(2-bromo-5-iodophenyl)-(4-ethylphenyl)methanone
CID 58385804
(5-bromo-2-methylphenyl)-(4-ethylphenyl)methanone
CID 65306723
(4-ethylphenyl)-[4-fluoro-2-(sulfanylmethyl)phenyl]methanone
CID 18779868
(4-bromonaphthalen-1-yl)-(4-ethylphenyl)methanone
CID 79593276
(2-amino-5-chlorophenyl)-(4-ethylphenyl)methanone
CID 59654986
(2,5-diethylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215685
[5-bromo-2-chloro-4-(trideuteriomethoxy)phenyl]-(4-ethylphenyl)methanone
CID 59235319
(2-amino-4-fluorophenyl)-(4-ethylphenyl)methanone
CID 113417691
1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene
CID 143739419
(3,5-dichlorophenyl)-(4-ethylphenyl)methanone
CID 24723207
(2,5-dimethylthiophen-3-yl)-(4-ethylphenyl)methanone
CID 43161390
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone?
The IUPAC name of (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone (CID 69261943) is (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone.
What is the SMILES notation for (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone?
The canonical SMILES for (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone is CCc1ccc(C(=O)c2cc(I)c(SC)cc2Br)cc1.
What is the InChIKey of (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone?
The InChIKey is HYZQDCIVYWAUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIOS/c1-3-10-4-6-11(7-5-10)16(19)12-8-14(18)15(20-2)9-13(12)17/h4-9H,3H2,1-2H3.
What are the key properties of (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone?
(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone has a molecular weight of 461.16 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone is sourced from PubChem (CID 69261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).