4-iodo-1-methoxy-2-methylsulfanylbenzene

C8H9IOS — CID 164895361

IUPAC4-iodo-1-methoxy-2-methylsulfanylbenzene
SMILESCOc1ccc(I)cc1SC
InChIInChI=1S/C8H9IOS/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
InChIKeyFUGOXANHLYXVBJ-UHFFFAOYSA-N
MW280.13 g/mol
LogP3.02
Rot. Bonds2

About 4-iodo-1-methoxy-2-methylsulfanylbenzene

4-iodo-1-methoxy-2-methylsulfanylbenzene (PubChem CID 164895361) has the molecular formula C8H9IOS and a molecular weight of 280.13 g/mol. Its IUPAC name is 4-iodo-1-methoxy-2-methylsulfanylbenzene.

Molecular Properties

Compound Name4-iodo-1-methoxy-2-methylsulfanylbenzene
PubChem CID164895361
Molecular FormulaC8H9IOS
Molecular Weight280.13 g/mol
Exact Mass279.94
IUPAC Name4-iodo-1-methoxy-2-methylsulfanylbenzene
SMILESCOc1ccc(I)cc1SC
InChIInChI=1S/C8H9IOS/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
InChIKeyFUGOXANHLYXVBJ-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 53.02
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

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
N-(4-methoxy-3-methylsulfanylphenyl)acetamide
CID 593064
1-fluoro-4-iodo-2-methoxybenzene
CID 26598241
2-(4-methoxy-3-methylsulfanylphenyl)propan-2-ol
CID 117303270
4-iodo-1-(4-iodo-2-methoxyphenyl)-2-methoxybenzene
CID 86019037
1,4-diiodo-2-methoxybenzene
CID 23154690
(4-iodo-2-methoxyphenyl) propanoate
CID 129282160
N-methoxy-1-(4-methoxy-3-methylsulfanylphenyl)methanamine
CID 117304519
5-iodo-2-methoxy-N-methylaniline
CID 82267247
(2-methoxy-5-methylphenyl) thiohypochlorite
CID 117036074
1-ethyl-4-iodo-2-methoxybenzene
CID 90338673
1-(4-methoxy-3-methylsulfanylphenyl)-2-methylpropan-2-amine
CID 117324234

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methoxy-2-methylsulfanylbenzene?
The IUPAC name of 4-iodo-1-methoxy-2-methylsulfanylbenzene (CID 164895361) is 4-iodo-1-methoxy-2-methylsulfanylbenzene.
What is the SMILES notation for 4-iodo-1-methoxy-2-methylsulfanylbenzene?
The canonical SMILES for 4-iodo-1-methoxy-2-methylsulfanylbenzene is COc1ccc(I)cc1SC.
What is the InChIKey of 4-iodo-1-methoxy-2-methylsulfanylbenzene?
The InChIKey is FUGOXANHLYXVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IOS/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3.
What are the key properties of 4-iodo-1-methoxy-2-methylsulfanylbenzene?
4-iodo-1-methoxy-2-methylsulfanylbenzene has a molecular weight of 280.13 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methoxy-2-methylsulfanylbenzene is sourced from PubChem (CID 164895361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).