4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol

C175H229O11S13+13 — CID 158861024

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol (PubChem CID 158861024) has the molecular formula C175H229O11S13+13 and a molecular weight of 2925.62 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol
• PubChem CID: 158861024
• Molecular Formula: C175H229O11S13+13
• Molecular Weight: 2925.62 g/mol
• Exact Mass: 2922.37
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.CC[S+](c1ccccc1)c1ccccc1.C[S+](C)c1ccccc1.C[S+](c1ccccc1)c1ccccc1.Cc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Oc1ccc([S+]2CCCC2)cc1.Oc1ccc([S+]2CCCCC2)cc1.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1
• InChI: InChI=1S/C18H23OS.C17H21O2S.C17H25OS.C15H23S.C14H14O2S.C14H21OS.C14H21S.C14H15S.C13H13S.C11H14OS.C10H12O2S.C10H12OS.C8H11S/c1-2-12-19-17-10-11-18(20-13-6-3-7-14-20)16-9-5-4-8-15(16)17;1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;12-10-4-6-11(7-5-10)13-8-2-1-3-9-13;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-9(2)8-6-4-3-5-7-8/h4-5,8-11H,2-3,6-7,12-14H2,1H3;3-8H,2,9-13H2,1H3;7-10,16H,5-6,11-12H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;1-6H,7-10H2;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;3-12H,2H2,1H3;2-11H,1H3;4-7H,1-3,8-9H2;1-4H,5-8H2;3-6H,1-2,7-8H2;3-7H,1-2H3/q4*+1;;4*+1;;;;+1/p+4
• InChIKey: JAQPXJAKGZAPKE-UHFFFAOYSA-R
• XLogP: 41.01
• TPSA: 153.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2925.62
LogP ≤ 5	41.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol (CID 158861024) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol.

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCOc1ccc([S+]2CCOCC2)c2ccccc12.CC[S+](c1ccccc1)c1ccccc1.C[S+](C)c1ccccc1.C[S+](c1ccccc1)c1ccccc1.Cc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Oc1ccc([S+]2CCCC2)cc1.Oc1ccc([S+]2CCCCC2)cc1.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol?

The InChIKey is JAQPXJAKGZAPKE-UHFFFAOYSA-R. The full InChI is InChI=1S/C18H23OS.C17H21O2S.C17H25OS.C15H23S.C14H14O2S.C14H21OS.C14H21S.C14H15S.C13H13S.C11H14OS.C10H12O2S.C10H12OS.C8H11S/c1-2-12-19-17-10-11-18(20-13-6-3-7-14-20)16-9-5-4-8-15(16)17;1-2-9-19-16-7-8-17(20-12-10-18-11-13-20)15-6-4-3-5-14(15)16;1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;12-10-4-6-11(7-5-10)13-8-2-1-3-9-13;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-9(2)8-6-4-3-5-7-8/h4-5,8-11H,2-3,6-7,12-14H2,1H3;3-8H,2,9-13H2,1H3;7-10,16H,5-6,11-12H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;1-6H,7-10H2;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;3-12H,2H2,1H3;2-11H,1H3;4-7H,1-3,8-9H2;1-4H,5-8H2;3-6H,1-2,7-8H2;3-7H,1-2H3/q4*+1;;4*+1;;;;+1/p+4.

What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol has a molecular weight of 2925.62 g/mol, XLogP of 41.01, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;dimethyl(phenyl)sulfanium;ethyl(diphenyl)sulfanium;methyl(diphenyl)sulfanium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium;4-(thian-1-ium-1-yl)phenol;4-(thiolan-1-ium-1-yl)phenol is sourced from PubChem (CID 158861024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).