[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium

C29H30FOS+ — CID 170523546

IUPAC[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium
SMILESCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H30FOS/c1-29(22-15-20-14-21(17-22)18-23(29)16-20)31-28-13-12-26(19-27(28)30)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,19-23H,14-18H2,1H3/q+1
InChIKeyUNYDNBBJTXWEHF-UHFFFAOYSA-N
MW445.62 g/mol
LogP7.51
Rot. Bonds5

About [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium

[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium (PubChem CID 170523546) has the molecular formula C29H30FOS+ and a molecular weight of 445.62 g/mol. Its IUPAC name is [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium
PubChem CID170523546
Molecular FormulaC29H30FOS+
Molecular Weight445.62 g/mol
Exact Mass445.20
IUPAC Name[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium
SMILESCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H30FOS/c1-29(22-15-20-14-21(17-22)18-23(29)16-20)31-28-13-12-26(19-27(28)30)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,19-23H,14-18H2,1H3/q+1
InChIKeyUNYDNBBJTXWEHF-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-Fluoro-5-(4-phenoxyphenyl)sulfanylphenyl]-4-methoxyoxane
CID 19106797
4-Butoxy-1-[[4-(4-ethylcyclohexyl)phenyl]methylsulfanyl]-2-fluorobenzene
CID 53645616
1-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 57996402
1-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 57996877
2,3-Difluoro-1-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-propylsulfanylbenzene
CID 58299361
2-[(4-Ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 59327900
2-Butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329474
2-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59329809
1-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329859
1-[Bis(4-fluorophenyl)methylsulfanyl]-4-phenoxybenzene
CID 59378936
1-Ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methylsulfanyl]benzene
CID 70270798
1-Butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene
CID 70529132

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium (CID 170523546) is [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium is CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is UNYDNBBJTXWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FOS/c1-29(22-15-20-14-21(17-22)18-23(29)16-20)31-28-13-12-26(19-27(28)30)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,19-23H,14-18H2,1H3/q+1.
What are the key properties of [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium?
[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium has a molecular weight of 445.62 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 170523546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).