1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone

C12H13IOS2 — CID 79970612

IUPAC1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1CSCCS1
InChIInChI=1S/C12H13IOS2/c13-10-3-1-9(2-4-10)7-11(14)12-8-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyFJKXBSHKMAQSEK-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.25
Rot. Bonds3

About 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone

1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone (PubChem CID 79970612) has the molecular formula C12H13IOS2 and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
PubChem CID79970612
Molecular FormulaC12H13IOS2
Molecular Weight364.27 g/mol
Exact Mass363.95
IUPAC Name1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1CSCCS1
InChIInChI=1S/C12H13IOS2/c13-10-3-1-9(2-4-10)7-11(14)12-8-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyFJKXBSHKMAQSEK-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-pyridinyl)-1-(1,4-dithian-2-yl)ethanone
CID 79971866
2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone
CID 79972243
2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone
CID 79972598
1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 79973600
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
CID 79971128
1-cyclopropyl-2-(4-iodophenyl)ethanone
CID 65478499
1,4-dithian-2-yl-(4-ethylphenyl)methanone
CID 79972415
2-(4-hydroxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622526
1-(2-adamantyl)-2-(4-iodophenyl)ethanone
CID 114974203
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
CID 79971387
2-(4-ethylphenyl)-1-(thian-2-yl)ethanone
CID 80621728
1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79972065

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone (CID 79970612) is 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone is O=C(Cc1ccc(I)cc1)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone?
The InChIKey is FJKXBSHKMAQSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IOS2/c13-10-3-1-9(2-4-10)7-11(14)12-8-15-5-6-16-12/h1-4,12H,5-8H2.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone?
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone has a molecular weight of 364.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone is sourced from PubChem (CID 79970612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).