3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one

C74H107O5S5+5 — CID 157154487

IUPAC3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCCC1.C[S+](C)c1ccccc1.Cc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C18H27OS.C17H25O2S.C17H25OS.C14H19OS.C8H11S/c1-14-8-10-15(11-9-14)16(19)17(18(2,3)4)20-12-6-5-7-13-20;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-9(2)8-6-4-3-5-7-8/h8-11,17H,5-7,12-13H2,1-4H3;5-8,16H,9-12H2,1-4H3;7-10,16H,5-6,11-12H2,1-4H3;3-5,8-9H,6-7,10-11H2,1-2H3;3-7H,1-2H3/q5*+1
InChIKeyALQMLZBNOKDIGU-UHFFFAOYSA-N
MW1237.00 g/mol
LogP16.62
Rot. Bonds13

About 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one

3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 157154487) has the molecular formula C74H107O5S5+5 and a molecular weight of 1237.00 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
PubChem CID157154487
Molecular FormulaC74H107O5S5+5
Molecular Weight1237.00 g/mol
Exact Mass1235.67
IUPAC Name3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCCC1.C[S+](C)c1ccccc1.Cc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C18H27OS.C17H25O2S.C17H25OS.C14H19OS.C8H11S/c1-14-8-10-15(11-9-14)16(19)17(18(2,3)4)20-12-6-5-7-13-20;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-9(2)8-6-4-3-5-7-8/h8-11,17H,5-7,12-13H2,1-4H3;5-8,16H,9-12H2,1-4H3;7-10,16H,5-6,11-12H2,1-4H3;3-5,8-9H,6-7,10-11H2,1-2H3;3-7H,1-2H3/q5*+1
InChIKeyALQMLZBNOKDIGU-UHFFFAOYSA-N
XLogP16.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.00
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (CID 157154487) is 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.C[S+](C)c1ccccc1.Cc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The InChIKey is ALQMLZBNOKDIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27OS.C17H25O2S.C17H25OS.C14H19OS.C8H11S/c1-14-8-10-15(11-9-14)16(19)17(18(2,3)4)20-12-6-5-7-13-20;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-9(2)8-6-4-3-5-7-8/h8-11,17H,5-7,12-13H2,1-4H3;5-8,16H,9-12H2,1-4H3;7-10,16H,5-6,11-12H2,1-4H3;3-5,8-9H,6-7,10-11H2,1-2H3;3-7H,1-2H3/q5*+1.
What are the key properties of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?
3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 1237.00 g/mol, XLogP of 16.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 157154487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).