2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide

C17H16INO2S2 — CID 30274248

IUPAC2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
SMILESO=C(COc1ccc(C2SCCS2)cc1)Nc1cccc(I)c1
InChIInChI=1S/C17H16INO2S2/c18-13-2-1-3-14(10-13)19-16(20)11-21-15-6-4-12(5-7-15)17-22-8-9-23-17/h1-7,10,17H,8-9,11H2,(H,19,20)
InChIKeyWKEUAUQCQSZIQE-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide (PubChem CID 30274248) has the molecular formula C17H16INO2S2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
PubChem CID30274248
Molecular FormulaC17H16INO2S2
Molecular Weight457.36 g/mol
Exact Mass456.97
IUPAC Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
SMILESO=C(COc1ccc(C2SCCS2)cc1)Nc1cccc(I)c1
InChIInChI=1S/C17H16INO2S2/c18-13-2-1-3-14(10-13)19-16(20)11-21-15-6-4-12(5-7-15)17-22-8-9-23-17/h1-7,10,17H,8-9,11H2,(H,19,20)
InChIKeyWKEUAUQCQSZIQE-UHFFFAOYSA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(3-iodophenyl)acetamide
CID 7738324
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-sulfamoylphenyl)acetamide
CID 34752593
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744117
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 26380529
4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid
CID 43214190
N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 27843194
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9404960
N-[4-(difluoromethoxy)phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7603238
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 17397411
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 23796368
2-(4-chloro-3-methylphenoxy)-N-(3-iodophenyl)acetamide
CID 1343394

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide (CID 30274248) is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide is O=C(COc1ccc(C2SCCS2)cc1)Nc1cccc(I)c1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide?
The InChIKey is WKEUAUQCQSZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2S2/c18-13-2-1-3-14(10-13)19-16(20)11-21-15-6-4-12(5-7-15)17-22-8-9-23-17/h1-7,10,17H,8-9,11H2,(H,19,20).
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide?
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide has a molecular weight of 457.36 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 30274248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).