3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one

C10H11IO4S — CID 20654920

IUPAC3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one
SMILESCc1cc(C(=O)CCI)ccc1SOOO
InChIInChI=1S/C10H11IO4S/c1-7-6-8(9(12)4-5-11)2-3-10(7)16-15-14-13/h2-3,6,13H,4-5H2,1H3
InChIKeyWRWVAZUYMAJJEC-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.43
Rot. Bonds6

About 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one

3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one (PubChem CID 20654920) has the molecular formula C10H11IO4S and a molecular weight of 354.17 g/mol. Its IUPAC name is 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one
PubChem CID20654920
Molecular FormulaC10H11IO4S
Molecular Weight354.17 g/mol
Exact Mass353.94
IUPAC Name3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one
SMILESCc1cc(C(=O)CCI)ccc1SOOO
InChIInChI=1S/C10H11IO4S/c1-7-6-8(9(12)4-5-11)2-3-10(7)16-15-14-13/h2-3,6,13H,4-5H2,1H3
InChIKeyWRWVAZUYMAJJEC-UHFFFAOYSA-N
XLogP3.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluorophenyl)-1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 18386065
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
1-(3-methyl-4-propylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 3056784
3-amino-1-(4-ethyl-3-methylphenyl)propan-1-one
CID 117282618

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one (CID 20654920) is 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one is Cc1cc(C(=O)CCI)ccc1SOOO.
What is the InChIKey of 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one?
The InChIKey is WRWVAZUYMAJJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4S/c1-7-6-8(9(12)4-5-11)2-3-10(7)16-15-14-13/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one?
3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one has a molecular weight of 354.17 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 20654920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).