1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C17H24IO2S+ — CID 171722815

IUPAC1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCc1cc(I)ccc1C(=O)C([S+]1CCOCC1)C(C)(C)C
InChIInChI=1S/C17H24IO2S/c1-12-11-13(18)5-6-14(12)15(19)16(17(2,3)4)21-9-7-20-8-10-21/h5-6,11,16H,7-10H2,1-4H3/q+1
InChIKeyXHCUAPRDERVRHR-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.85
Rot. Bonds3

About 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 171722815) has the molecular formula C17H24IO2S+ and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID171722815
Molecular FormulaC17H24IO2S+
Molecular Weight419.35 g/mol
Exact Mass419.05
IUPAC Name1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCc1cc(I)ccc1C(=O)C([S+]1CCOCC1)C(C)(C)C
InChIInChI=1S/C17H24IO2S/c1-12-11-13(18)5-6-14(12)15(19)16(17(2,3)4)21-9-7-20-8-10-21/h5-6,11,16H,7-10H2,1-4H3/q+1
InChIKeyXHCUAPRDERVRHR-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one
CID 140692067
3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140741743
2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 116611598
2-amino-1-(4-tert-butyl-2-methylphenyl)propan-1-one
CID 82493916
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
4-(4-iodo-2-methylphenoxy)benzoic acid
CID 165024392
2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
2-chloro-1-(2,4-diiodophenyl)propan-1-one
CID 131191419
2-(4-iodo-2-methylphenyl)propanoic acid
CID 131284979
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
2-(tert-butylamino)-1-(2,4-dimethylphenyl)propan-1-one
CID 82100526
1-chloro-1-(4-iodo-2-methylphenyl)propan-2-one
CID 131034107

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 171722815) is 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is Cc1cc(I)ccc1C(=O)C([S+]1CCOCC1)C(C)(C)C.
What is the InChIKey of 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is XHCUAPRDERVRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IO2S/c1-12-11-13(18)5-6-14(12)15(19)16(17(2,3)4)21-9-7-20-8-10-21/h5-6,11,16H,7-10H2,1-4H3/q+1.
What are the key properties of 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 419.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 171722815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).