[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane

C108H130F3NO10S4+4 — CID 158032170

IUPAC[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane
SMILESC.C.C.CC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C
InChIInChI=1S/C35H39O5S.C25H30NOS.C24H23O4S.C21H26F3S.3CH4/c1-23-14-31(41(29-10-6-4-7-11-29)30-12-8-5-9-13-30)15-24(2)34(23)39-21-32(36)38-22-33(37)40-35(3)27-17-25-16-26(19-27)20-28(35)18-25;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-17-14-22(15-18(2)24(17)28-23(26)16-27-19(3)25)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;;;/h4-15,25-28H,16-22H2,1-3H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-15H,16H2,1-3H3;7-14H,1-6H3;3*1H4/q4*+1;;;
InChIKeyFHHSELATXTVCMT-UHFFFAOYSA-N
MW1787.49 g/mol
LogP26.42
Rot. Bonds25

About [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane

[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane (PubChem CID 158032170) has the molecular formula C108H130F3NO10S4+4 and a molecular weight of 1787.49 g/mol. Its IUPAC name is [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane.

Molecular Properties

Compound Name[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane
PubChem CID158032170
Molecular FormulaC108H130F3NO10S4+4
Molecular Weight1787.49 g/mol
Exact Mass1785.85
IUPAC Name[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane
SMILESC.C.C.CC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C
InChIInChI=1S/C35H39O5S.C25H30NOS.C24H23O4S.C21H26F3S.3CH4/c1-23-14-31(41(29-10-6-4-7-11-29)30-12-8-5-9-13-30)15-24(2)34(23)39-21-32(36)38-22-33(37)40-35(3)27-17-25-16-26(19-27)20-28(35)18-25;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-17-14-22(15-18(2)24(17)28-23(26)16-27-19(3)25)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;;;/h4-15,25-28H,16-22H2,1-3H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-15H,16H2,1-3H3;7-14H,1-6H3;3*1H4/q4*+1;;;
InChIKeyFHHSELATXTVCMT-UHFFFAOYSA-N
XLogP26.42
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.49
LogP ≤ 526.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-Methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]-2-oxoethyl] 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetate
CID 91509654
Sodium;2,2-difluoroethyl adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;bis([3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);sulfur trioxide
CID 157061621
Bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium
CID 157107074
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 157150045
Bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
CID 157186605
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157318279
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium
CID 157384975
Bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 157451993
Bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;trimethylsulfanium
CID 157679107
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157809677
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;molecular fluorine
CID 157809692
1,1-Difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157915482

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane?
The IUPAC name of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane (CID 158032170) is [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane.
What is the SMILES notation for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane?
The canonical SMILES for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane is C.C.C.CC(=O)OCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.
What is the InChIKey of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane?
The InChIKey is FHHSELATXTVCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39O5S.C25H30NOS.C24H23O4S.C21H26F3S.3CH4/c1-23-14-31(41(29-10-6-4-7-11-29)30-12-8-5-9-13-30)15-24(2)34(23)39-21-32(36)38-22-33(37)40-35(3)27-17-25-16-26(19-27)20-28(35)18-25;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-17-14-22(15-18(2)24(17)28-23(26)16-27-19(3)25)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;;;/h4-15,25-28H,16-22H2,1-3H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-15H,16H2,1-3H3;7-14H,1-6H3;3*1H4/q4*+1;;;.
What are the key properties of [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane?
[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane has a molecular weight of 1787.49 g/mol, XLogP of 26.42, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;methane is sourced from PubChem (CID 158032170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).