4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene

C13H12ClIOS — CID 79683826

IUPAC4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene
SMILESCOc1ccc(C(Cl)c2csc(I)c2)cc1C
InChIInChI=1S/C13H12ClIOS/c1-8-5-9(3-4-11(8)16-2)13(14)10-6-12(15)17-7-10/h3-7,13H,1-2H3
InChIKeyAXBSTEWMPJGJBI-UHFFFAOYSA-N
MW378.66 g/mol
LogP5.00
Rot. Bonds3

About 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene

4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene (PubChem CID 79683826) has the molecular formula C13H12ClIOS and a molecular weight of 378.66 g/mol. Its IUPAC name is 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene.

Molecular Properties

Compound Name4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene
PubChem CID79683826
Molecular FormulaC13H12ClIOS
Molecular Weight378.66 g/mol
Exact Mass377.93
IUPAC Name4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene
SMILESCOc1ccc(C(Cl)c2csc(I)c2)cc1C
InChIInChI=1S/C13H12ClIOS/c1-8-5-9(3-4-11(8)16-2)13(14)10-6-12(15)17-7-10/h3-7,13H,1-2H3
InChIKeyAXBSTEWMPJGJBI-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
CID 79684320
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
4-[chloro-(3-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434579
4-[chloro-(4-chlorophenyl)methyl]-2-iodothiophene
CID 79684464
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
4-[chloro-(2-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434748
(5-bromothiophen-3-yl)-(4-methoxy-3-methylphenyl)methanol
CID 107964214
3-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-methylfuran
CID 61084840
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene
CID 79743303
4-chloro-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434447
1-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene?
The IUPAC name of 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene (CID 79683826) is 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene.
What is the SMILES notation for 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene?
The canonical SMILES for 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene is COc1ccc(C(Cl)c2csc(I)c2)cc1C.
What is the InChIKey of 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene?
The InChIKey is AXBSTEWMPJGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIOS/c1-8-5-9(3-4-11(8)16-2)13(14)10-6-12(15)17-7-10/h3-7,13H,1-2H3.
What are the key properties of 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene?
4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene has a molecular weight of 378.66 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene is sourced from PubChem (CID 79683826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).