1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium

C85H111O6S6+5 — CID 159616242

About 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium

1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium (PubChem CID 159616242) has the molecular formula C85H111O6S6+5 and a molecular weight of 1421.22 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium
• PubChem CID: 159616242
• Molecular Formula: C85H111O6S6+5
• Molecular Weight: 1421.22 g/mol
• Exact Mass: 1419.67
• IUPAC Name: 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium
• SMILES: CC.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COc1c(C)cc([S+]2CCCCC2)cc1C.CS(=O)(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.Cc1cc([S+]2CCCC2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+]2CCCCC2)cc1
• InChI: InChI=1S/C23H31O2S.C20H15O3S2.C15H23S.C14H21OS.C11H15S.C2H6/c1-15-7-20(26-5-3-4-6-26)8-16(2)21(15)25-22(24)23-12-17-9-18(13-23)11-19(10-17)14-23;1-25(22,23)15-12-10-14(11-13-15)24-18-8-4-2-6-16(18)20(21)17-7-3-5-9-19(17)24;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h7-8,17-19H,3-6,9-14H2,1-2H3;2-13H,1H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1
• InChIKey: MNHZIYCJJCDIBW-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.22
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium?

The IUPAC name of 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium (CID 159616242) is 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium.

What is the SMILES notation for 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium?

The canonical SMILES for 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium is CC.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COc1c(C)cc([S+]2CCCCC2)cc1C.CS(=O)(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.Cc1cc([S+]2CCCC2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+]2CCCCC2)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium?

The InChIKey is MNHZIYCJJCDIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O2S.C20H15O3S2.C15H23S.C14H21OS.C11H15S.C2H6/c1-15-7-20(26-5-3-4-6-26)8-16(2)21(15)25-22(24)23-12-17-9-18(13-23)11-19(10-17)14-23;1-25(22,23)15-12-10-14(11-13-15)24-18-8-4-2-6-16(18)20(21)17-7-3-5-9-19(17)24;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h7-8,17-19H,3-6,9-14H2,1-2H3;2-13H,1H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1;.

What are the key properties of 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium?

1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium has a molecular weight of 1421.22 g/mol, XLogP of 21.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium is sourced from PubChem (CID 159616242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).