4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C123H154F3O8S7+7 — CID 157568686

IUPAC4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC1=CC(=CC(=C1OCC(=O)OC2(C3CC4CC(C3)CC2C4)C)C)[S+](C5=CC=CC=C5)C6=CC=CC=C6.CC(C)(C)C1=CC=C(C=C1)[S+]2CCCCC2.CC(C)(C)C1=CC=C(C=C1)[S+]2CCCC2.CC(C)(C)C1=CC=C(C=C1)[S+]2CCOCC2.COCCOC1=CC=C(C2=CC=CC=C21)[S+]3CCCC3.C1CC[S+](C1)C2=CC=C(C3=CC=CC=C32)O.C1CC[S+](C1)C2=CC=C(C3=CC=CC=C32)OCC(F)(F)F
InChIInChI=1S/C33H37O3S.C17H21O2S.C16H16F3OS.C15H23S.C14H14OS.C14H21OS.C14H21S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(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/h4-15,24-27H,16-21H2,1-3H3;2-3,6-9H,4-5,10-13H2,1H3;1-2,5-8H,3-4,9-11H2;7-10H,4-6,11-12H2,1-3H3;1-2,5-8H,3-4,9-10H2;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3/q4*+1;;2*+1/p+1
InChIKeyCGBFUQRKGQUANZ-UHFFFAOYSA-O
MW2042.00 g/mol
LogP—
Rot. Bonds23

About 4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 157568686) has the molecular formula C123H154F3O8S7+7 and a molecular weight of 2042.00 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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID157568686
Molecular FormulaC123H154F3O8S7+7
Molecular Weight2042.00 g/mol
Exact Mass2040.97
IUPAC Name4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC1=CC(=CC(=C1OCC(=O)OC2(C3CC4CC(C3)CC2C4)C)C)[S+](C5=CC=CC=C5)C6=CC=CC=C6.CC(C)(C)C1=CC=C(C=C1)[S+]2CCCCC2.CC(C)(C)C1=CC=C(C=C1)[S+]2CCCC2.CC(C)(C)C1=CC=C(C=C1)[S+]2CCOCC2.COCCOC1=CC=C(C2=CC=CC=C21)[S+]3CCCC3.C1CC[S+](C1)C2=CC=C(C3=CC=CC=C32)O.C1CC[S+](C1)C2=CC=C(C3=CC=CC=C32)OCC(F)(F)F
InChIInChI=1S/C33H37O3S.C17H21O2S.C16H16F3OS.C15H23S.C14H14OS.C14H21OS.C14H21S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(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/h4-15,24-27H,16-21H2,1-3H3;2-3,6-9H,4-5,10-13H2,1H3;1-2,5-8H,3-4,9-11H2;7-10H,4-6,11-12H2,1-3H3;1-2,5-8H,3-4,9-10H2;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3/q4*+1;;2*+1/p+1
InChIKeyCGBFUQRKGQUANZ-UHFFFAOYSA-O
XLogP—
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms141
Complexity2190

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002042.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium with MolForge

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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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 157568686) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is CC1=CC(=CC(=C1OCC(=O)OC2(C3CC4CC(C3)CC2C4)C)C)[S+](C5=CC=CC=C5)C6=CC=CC=C6.CC(C)(C)C1=CC=C(C=C1)[S+]2CCCCC2.CC(C)(C)C1=CC=C(C=C1)[S+]2CCCC2.CC(C)(C)C1=CC=C(C=C1)[S+]2CCOCC2.COCCOC1=CC=C(C2=CC=CC=C21)[S+]3CCCC3.C1CC[S+](C1)C2=CC=C(C3=CC=CC=C32)O.C1CC[S+](C1)C2=CC=C(C3=CC=CC=C32)OCC(F)(F)F.
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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is CGBFUQRKGQUANZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37O3S.C17H21O2S.C16H16F3OS.C15H23S.C14H14OS.C14H21OS.C14H21S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(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/h4-15,24-27H,16-21H2,1-3H3;2-3,6-9H,4-5,10-13H2,1H3;1-2,5-8H,3-4,9-11H2;7-10H,4-6,11-12H2,1-3H3;1-2,5-8H,3-4,9-10H2;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3/q4*+1;;2*+1/p+1.
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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)thian-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 2042.00 g/mol, XLogP of not available, 23 rotatable bonds, 1 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;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 157568686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).