[3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium

C34H39O2S+ — CID 58051890

IUPAC[3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H39O2S/c1-23-16-31(37(29-10-6-4-7-11-29)30-12-8-5-9-13-30)17-24(2)32(23)14-15-33(35)36-34(3)27-19-25-18-26(21-27)22-28(34)20-25/h4-13,16-17,25-28H,14-15,18-22H2,1-3H3/q+1
InChIKeyNEFHXTRMTWYHKB-UHFFFAOYSA-N
MW511.75 g/mol
LogP8.09
Rot. Bonds7

About [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium (PubChem CID 58051890) has the molecular formula C34H39O2S+ and a molecular weight of 511.75 g/mol. Its IUPAC name is [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
PubChem CID58051890
Molecular FormulaC34H39O2S+
Molecular Weight511.75 g/mol
Exact Mass511.27
IUPAC Name[3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H39O2S/c1-23-16-31(37(29-10-6-4-7-11-29)30-12-8-5-9-13-30)17-24(2)32(23)14-15-33(35)36-34(3)27-19-25-18-26(21-27)22-28(34)20-25/h4-13,16-17,25-28H,14-15,18-22H2,1-3H3/q+1
InChIKeyNEFHXTRMTWYHKB-UHFFFAOYSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium (CID 58051890) is [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
The InChIKey is NEFHXTRMTWYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39O2S/c1-23-16-31(37(29-10-6-4-7-11-29)30-12-8-5-9-13-30)17-24(2)32(23)14-15-33(35)36-34(3)27-19-25-18-26(21-27)22-28(34)20-25/h4-13,16-17,25-28H,14-15,18-22H2,1-3H3/q+1.
What are the key properties of [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium has a molecular weight of 511.75 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 58051890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).