[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C35H41O3S+ — CID 176780257

IUPAC[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CC2CC3CCC(C2)CC1C3
InChIInChI=1S/C35H41O3S/c1-24-16-32(39(30-10-6-4-7-11-30)31-12-8-5-9-13-31)17-25(2)34(24)37-23-33(36)38-35(3)22-28-18-26-14-15-27(19-28)21-29(35)20-26/h4-13,16-17,26-29H,14-15,18-23H2,1-3H3/q+1
InChIKeyWTGCXUFPAUUGKV-UHFFFAOYSA-N
MW541.78 g/mol
LogP8.32
Rot. Bonds7

About [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 176780257) has the molecular formula C35H41O3S+ and a molecular weight of 541.78 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID176780257
Molecular FormulaC35H41O3S+
Molecular Weight541.78 g/mol
Exact Mass541.28
IUPAC Name[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CC2CC3CCC(C2)CC1C3
InChIInChI=1S/C35H41O3S/c1-24-16-32(39(30-10-6-4-7-11-30)31-12-8-5-9-13-31)17-25(2)34(24)37-23-33(36)38-35(3)22-28-18-26-14-15-27(19-28)21-29(35)20-26/h4-13,16-17,26-29H,14-15,18-23H2,1-3H3/q+1
InChIKeyWTGCXUFPAUUGKV-UHFFFAOYSA-N
XLogP8.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 176780257) is [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)CC2CC3CCC(C2)CC1C3.
What is the InChIKey of [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is WTGCXUFPAUUGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41O3S/c1-24-16-32(39(30-10-6-4-7-11-30)31-12-8-5-9-13-31)17-25(2)34(24)37-23-33(36)38-35(3)22-28-18-26-14-15-27(19-28)21-29(35)20-26/h4-13,16-17,26-29H,14-15,18-23H2,1-3H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 541.78 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 176780257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).