[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium

C31H35O2S+ — CID 159906477

IUPAC[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
SMILESCC1(COCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H35O2S/c1-31(25-17-23-16-24(19-25)20-26(31)18-23)21-32-22-33-27-12-14-30(15-13-27)34(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-15,23-26H,16-22H2,1H3/q+1
InChIKeyNCDNJQZQEWIQHP-UHFFFAOYSA-N
MW471.69 g/mol
LogP7.60
Rot. Bonds8

About [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium

[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium (PubChem CID 159906477) has the molecular formula C31H35O2S+ and a molecular weight of 471.69 g/mol. Its IUPAC name is [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
PubChem CID159906477
Molecular FormulaC31H35O2S+
Molecular Weight471.69 g/mol
Exact Mass471.24
IUPAC Name[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
SMILESCC1(COCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H35O2S/c1-31(25-17-23-16-24(19-25)20-26(31)18-23)21-32-22-33-27-12-14-30(15-13-27)34(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-15,23-26H,16-22H2,1H3/q+1
InChIKeyNCDNJQZQEWIQHP-UHFFFAOYSA-N
XLogP7.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium
CID 140746596
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325
[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 154609833
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 140655485
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium
CID 170523546
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium (CID 159906477) is [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium is CC1(COCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium?
The InChIKey is NCDNJQZQEWIQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O2S/c1-31(25-17-23-16-24(19-25)20-26(31)18-23)21-32-22-33-27-12-14-30(15-13-27)34(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-15,23-26H,16-22H2,1H3/q+1.
What are the key properties of [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium?
[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium has a molecular weight of 471.69 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159906477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).