2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone

C12H15IOS — CID 43218779

IUPAC2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone
SMILESCCC(C)SCC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H15IOS/c1-3-9(2)15-8-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyRSUGQFCETVQHGN-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.01
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone

2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone (PubChem CID 43218779) has the molecular formula C12H15IOS and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone
PubChem CID43218779
Molecular FormulaC12H15IOS
Molecular Weight334.22 g/mol
Exact Mass333.99
IUPAC Name2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone
SMILESCCC(C)SCC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H15IOS/c1-3-9(2)15-8-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyRSUGQFCETVQHGN-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.01
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

2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186
1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
2-ethyl-1-(4-iodophenyl)butan-1-one
CID 43160317
1,3-bis(4-iodophenyl)propane-1,3-dione
CID 15256965
2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone
CID 62774040
1-(4-iodophenyl)-2-[methyl(2-methylbutyl)amino]ethanone
CID 43796160
2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
CID 107359344
2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 66136822
1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
CID 43654797
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-propylphenyl)ethanone
CID 107771489
1-(4-iodophenyl)-2-(2-methylpropoxy)ethanone
CID 43798719
1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone
CID 58668117

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone (CID 43218779) is 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone is CCC(C)SCC(=O)c1ccc(I)cc1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone?
The InChIKey is RSUGQFCETVQHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IOS/c1-3-9(2)15-8-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone?
2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone has a molecular weight of 334.22 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 43218779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).