1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C12H11IN2OS — CID 1359475

IUPAC1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H11IN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyISAWUBNNBQLERG-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.00
Rot. Bonds4

About 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 1359475) has the molecular formula C12H11IN2OS and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID1359475
Molecular FormulaC12H11IN2OS
Molecular Weight358.20 g/mol
Exact Mass357.96
IUPAC Name1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H11IN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyISAWUBNNBQLERG-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-Imidazol-1-yl)-1-phenylethanone
CID 32235
4-[2-(1-Methylimidazol-2-yl)sulfanylacetyl]benzonitrile
CID 4056556
2-[(1-Methyl-2-imidazolyl)thio]-1-(2-naphthalenyl)ethanone
CID 4130492
1-(4-Bromophenyl)-2-((1-methyl-1h-imidazol-2-yl)thio)propan-1-one
CID 16303310
1-methyl-2-[(2-oxo-2-phenylethyl)thio]-1H-imidazol-3-ium bromide
CID 2886375
1-(4-bromophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanone
CID 3236360
1-(3-Bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 4130922
8-Imidazol-1-yl-1-phenyl-octan-1-one
CID 12870387
1-(4-fluorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 684921
2-(1-Methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 4138789
[(1-methyl-1H-imidazol-2-yl)sulfanyl](phenyl)acetic acid
CID 5191058
1-(4-Chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 16192925

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 1359475) is 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is ISAWUBNNBQLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 358.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 1359475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).