1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone

C18H13IOS — CID 43218764

IUPAC1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2c1)c1ccc(I)cc1
InChIInChI=1S/C18H13IOS/c19-16-8-5-14(6-9-16)18(20)12-21-17-10-7-13-3-1-2-4-15(13)11-17/h1-11H,12H2
InChIKeyMUFOXVRZZJTRMG-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.42
Rot. Bonds4

About 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone

1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone (PubChem CID 43218764) has the molecular formula C18H13IOS and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone
PubChem CID43218764
Molecular FormulaC18H13IOS
Molecular Weight404.27 g/mol
Exact Mass403.97
IUPAC Name1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2c1)c1ccc(I)cc1
InChIInChI=1S/C18H13IOS/c19-16-8-5-14(6-9-16)18(20)12-21-17-10-7-13-3-1-2-4-15(13)11-17/h1-11H,12H2
InChIKeyMUFOXVRZZJTRMG-UHFFFAOYSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.42
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-chlorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 840044
1-(3-fluorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43226526
1-(3-chlorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43411868
1-(4-iodophenyl)-2-(4-methylsulfonylphenyl)sulfanylethanone
CID 62402772
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
phenacyl 2-naphthalen-2-ylsulfanylacetate
CID 2380984
2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone
CID 5026999
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
1-naphthalen-2-ylsulfanylpentan-2-one
CID 62042537
2-naphthalen-2-ylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7402831
1,3-bis(4-iodophenyl)propane-1,3-dione
CID 15256965

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone?
The IUPAC name of 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone (CID 43218764) is 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2c1)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone?
The InChIKey is MUFOXVRZZJTRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IOS/c19-16-8-5-14(6-9-16)18(20)12-21-17-10-7-13-3-1-2-4-15(13)11-17/h1-11H,12H2.
What are the key properties of 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone?
1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone has a molecular weight of 404.27 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone is sourced from PubChem (CID 43218764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).