1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone

C171H212O14S12+12 — CID 157342249

IUPAC1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone
SMILESCC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.CCCCc1ccc(C(=O)C[S+]2CCCC2)cc1.CC[S+](CC)CC(=O)c1ccc2ccccc2c1.CC[S+](CC)CC(=O)c1ccccc1.C[S+](C)CC(=O)c1ccc2ccccc2c1.C[S+](C)CC(=O)c1ccccc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccccc1
InChIInChI=1S/C17H19OS.C16H17O2S.C16H17OS.C16H23OS.C16H19OS.C16H23OS.C14H15OS.2C13H17OS.C12H15O2S.C12H17OS.C10H13OS/c18-17(13-19-10-4-1-5-11-19)16-9-8-14-6-2-3-7-15(14)12-16;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-3-18(4-2)12-16(17)15-10-9-13-7-5-6-8-14(13)11-15;1-2-3-6-14-7-9-15(10-8-14)16(17)13-18-11-4-5-12-18;1-16(2)10-14(15)13-8-7-11-5-3-4-6-12(11)9-13;2*1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;1-3-14(4-2)10-12(13)11-8-6-5-7-9-11;1-12(2)8-10(11)9-6-4-3-5-7-9/h2-3,6-9,12H,1,4-5,10-11,13H2;1-6,11H,7-10,12H2;1-2,5-8,11H,3-4,9-10,12H2;6-9H,4-5,10-12H2,1-3H3;5-11H,3-4,12H2,1-2H3;7-10H,2-6,11-13H2,1H3;3-9H,10H2,1-2H3;2*4-7H,2-3,8-10H2,1H3;1-5H,6-10H2;5-9H,3-4,10H2,1-2H3;3-7H,8H2,1-2H3/q12*+1
InChIKeyBGNMUYYOKLDZRY-UHFFFAOYSA-N
MW2876.37 g/mol
LogP34.69
Rot. Bonds43

About 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone

1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone (PubChem CID 157342249) has the molecular formula C171H212O14S12+12 and a molecular weight of 2876.37 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone
PubChem CID157342249
Molecular FormulaC171H212O14S12+12
Molecular Weight2876.37 g/mol
Exact Mass2873.25
IUPAC Name1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone
SMILESCC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.CCCCc1ccc(C(=O)C[S+]2CCCC2)cc1.CC[S+](CC)CC(=O)c1ccc2ccccc2c1.CC[S+](CC)CC(=O)c1ccccc1.C[S+](C)CC(=O)c1ccc2ccccc2c1.C[S+](C)CC(=O)c1ccccc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccccc1
InChIInChI=1S/C17H19OS.C16H17O2S.C16H17OS.C16H23OS.C16H19OS.C16H23OS.C14H15OS.2C13H17OS.C12H15O2S.C12H17OS.C10H13OS/c18-17(13-19-10-4-1-5-11-19)16-9-8-14-6-2-3-7-15(14)12-16;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-3-18(4-2)12-16(17)15-10-9-13-7-5-6-8-14(13)11-15;1-2-3-6-14-7-9-15(10-8-14)16(17)13-18-11-4-5-12-18;1-16(2)10-14(15)13-8-7-11-5-3-4-6-12(11)9-13;2*1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;1-3-14(4-2)10-12(13)11-8-6-5-7-9-11;1-12(2)8-10(11)9-6-4-3-5-7-9/h2-3,6-9,12H,1,4-5,10-11,13H2;1-6,11H,7-10,12H2;1-2,5-8,11H,3-4,9-10,12H2;6-9H,4-5,10-12H2,1-3H3;5-11H,3-4,12H2,1-2H3;7-10H,2-6,11-13H2,1H3;3-9H,10H2,1-2H3;2*4-7H,2-3,8-10H2,1H3;1-5H,6-10H2;5-9H,3-4,10H2,1-2H3;3-7H,8H2,1-2H3/q12*+1
InChIKeyBGNMUYYOKLDZRY-UHFFFAOYSA-N
XLogP34.69
TPSA223.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002876.37
LogP ≤ 534.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?
The IUPAC name of 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone (CID 157342249) is 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone.
What is the SMILES notation for 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?
The canonical SMILES for 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone is CC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.CCCCc1ccc(C(=O)C[S+]2CCCC2)cc1.CC[S+](CC)CC(=O)c1ccc2ccccc2c1.CC[S+](CC)CC(=O)c1ccccc1.C[S+](C)CC(=O)c1ccc2ccccc2c1.C[S+](C)CC(=O)c1ccccc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccccc1.
What is the InChIKey of 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?
The InChIKey is BGNMUYYOKLDZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19OS.C16H17O2S.C16H17OS.C16H23OS.C16H19OS.C16H23OS.C14H15OS.2C13H17OS.C12H15O2S.C12H17OS.C10H13OS/c18-17(13-19-10-4-1-5-11-19)16-9-8-14-6-2-3-7-15(14)12-16;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-3-18(4-2)12-16(17)15-10-9-13-7-5-6-8-14(13)11-15;1-2-3-6-14-7-9-15(10-8-14)16(17)13-18-11-4-5-12-18;1-16(2)10-14(15)13-8-7-11-5-3-4-6-12(11)9-13;2*1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;1-3-14(4-2)10-12(13)11-8-6-5-7-9-11;1-12(2)8-10(11)9-6-4-3-5-7-9/h2-3,6-9,12H,1,4-5,10-11,13H2;1-6,11H,7-10,12H2;1-2,5-8,11H,3-4,9-10,12H2;6-9H,4-5,10-12H2,1-3H3;5-11H,3-4,12H2,1-2H3;7-10H,2-6,11-13H2,1H3;3-9H,10H2,1-2H3;2*4-7H,2-3,8-10H2,1H3;1-5H,6-10H2;5-9H,3-4,10H2,1-2H3;3-7H,8H2,1-2H3/q12*+1.
What are the key properties of 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?
1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone has a molecular weight of 2876.37 g/mol, XLogP of 34.69, 43 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;diethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;diethyl(phenacyl)sulfanium;dimethyl-(2-naphthalen-2-yl-2-oxoethyl)sulfanium;dimethyl(phenacyl)sulfanium;bis(1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone is sourced from PubChem (CID 157342249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).