(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate

C34H40O3S — CID 147651636

IUPAC(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1cc(S(C)(c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H40O3S/c1-23-15-31(38(4,29-11-7-5-8-12-29)30-13-9-6-10-14-30)16-24(2)33(23)36-22-32(35)37-34(3)27-18-25-17-26(20-27)21-28(34)19-25/h5-16,25-28H,17-22H2,1-4H3
InChIKeyGJPQIIIXVUPLJN-UHFFFAOYSA-N
MW528.76 g/mol
LogP8.35
Rot. Bonds7

About (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate

(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 147651636) has the molecular formula C34H40O3S and a molecular weight of 528.76 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
PubChem CID147651636
Molecular FormulaC34H40O3S
Molecular Weight528.76 g/mol
Exact Mass528.27
IUPAC Name(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
SMILESCc1cc(S(C)(c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H40O3S/c1-23-15-31(38(4,29-11-7-5-8-12-29)30-13-9-6-10-14-30)16-24(2)33(23)36-22-32(35)37-34(3)27-18-25-17-26(20-27)21-28(34)19-25/h5-16,25-28H,17-22H2,1-4H3
InChIKeyGJPQIIIXVUPLJN-UHFFFAOYSA-N
XLogP8.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.76
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate 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-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
[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
cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 59289700
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162087696
5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 160872936
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate
CID 88896616
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
(2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 158483910
(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 163817015
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate (CID 147651636) is (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate is Cc1cc(S(C)(c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is GJPQIIIXVUPLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O3S/c1-23-15-31(38(4,29-11-7-5-8-12-29)30-13-9-6-10-14-30)16-24(2)33(23)36-22-32(35)37-34(3)27-18-25-17-26(20-27)21-28(34)19-25/h5-16,25-28H,17-22H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate?
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 528.76 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 147651636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).