2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate

C83H85F3O4S4+4 — CID 163869224

IUPAC2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
SMILESCOC(=O)CCc1ccc([S+]2CCCC2)c2ccccc12.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H33O2S.C19H14F3S.C19H17S.C18H21O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-20-18(19)11-9-14-8-10-17(21-12-4-5-13-21)16-7-3-2-6-15(14)16/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2;1-14H;2-15H,1H3;2-3,6-8,10H,4-5,9,11-13H2,1H3/q4*+1
InChIKeyPJIDPJSIWQZXPG-UHFFFAOYSA-N
MW1331.85 g/mol
LogP20.52
Rot. Bonds15

About 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate

2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate (PubChem CID 163869224) has the molecular formula C83H85F3O4S4+4 and a molecular weight of 1331.85 g/mol. Its IUPAC name is 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Name2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
PubChem CID163869224
Molecular FormulaC83H85F3O4S4+4
Molecular Weight1331.85 g/mol
Exact Mass1330.53
IUPAC Name2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
SMILESCOC(=O)CCc1ccc([S+]2CCCC2)c2ccccc12.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H33O2S.C19H14F3S.C19H17S.C18H21O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-20-18(19)11-9-14-8-10-17(21-12-4-5-13-21)16-7-3-2-6-15(14)16/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2;1-14H;2-15H,1H3;2-3,6-8,10H,4-5,9,11-13H2,1H3/q4*+1
InChIKeyPJIDPJSIWQZXPG-UHFFFAOYSA-N
XLogP20.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.85
LogP ≤ 520.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
The IUPAC name of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate (CID 163869224) is 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate.
What is the SMILES notation for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
The canonical SMILES for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate is COC(=O)CCc1ccc([S+]2CCCC2)c2ccccc12.Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
The InChIKey is PJIDPJSIWQZXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O2S.C19H14F3S.C19H17S.C18H21O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24;20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-20-18(19)11-9-14-8-10-17(21-12-4-5-13-21)16-7-3-2-6-15(14)16/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2;1-14H;2-15H,1H3;2-3,6-8,10H,4-5,9,11-13H2,1H3/q4*+1.
What are the key properties of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate has a molecular weight of 1331.85 g/mol, XLogP of 20.52, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-diphenylsulfanium;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 163869224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).