2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate

C31H31O4S- — CID 163535320

IUPAC2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate
SMILESCS(c1ccccc1)(c1ccccc1)c1ccc(C2C3CC4CC2CC(OC(=O)C(=O)[O-])(C4)C3)cc1
InChIInChI=1S/C31H32O4S/c1-36(25-8-4-2-5-9-25,26-10-6-3-7-11-26)27-14-12-22(13-15-27)28-23-16-21-17-24(28)20-31(18-21,19-23)35-30(34)29(32)33/h2-15,21,23-24,28H,16-20H2,1H3,(H,32,33)/p-1
InChIKeyDWLKURDBJKIFII-UHFFFAOYSA-M
MW499.65 g/mol
LogP5.55
Rot. Bonds5

About 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate

2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate (PubChem CID 163535320) has the molecular formula C31H31O4S- and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate.

Molecular Properties

Compound Name2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate
PubChem CID163535320
Molecular FormulaC31H31O4S-
Molecular Weight499.65 g/mol
Exact Mass499.19
IUPAC Name2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate
SMILESCS(c1ccccc1)(c1ccccc1)c1ccc(C2C3CC4CC2CC(OC(=O)C(=O)[O-])(C4)C3)cc1
InChIInChI=1S/C31H32O4S/c1-36(25-8-4-2-5-9-25,26-10-6-3-7-11-26)27-14-12-22(13-15-27)28-23-16-21-17-24(28)20-31(18-21,19-23)35-30(34)29(32)33/h2-15,21,23-24,28H,16-20H2,1H3,(H,32,33)/p-1
InChIKeyDWLKURDBJKIFII-UHFFFAOYSA-M
XLogP5.55
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate?
The IUPAC name of 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate (CID 163535320) is 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate.
What is the SMILES notation for 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate?
The canonical SMILES for 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate is CS(c1ccccc1)(c1ccccc1)c1ccc(C2C3CC4CC2CC(OC(=O)C(=O)[O-])(C4)C3)cc1.
What is the InChIKey of 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate?
The InChIKey is DWLKURDBJKIFII-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32O4S/c1-36(25-8-4-2-5-9-25,26-10-6-3-7-11-26)27-14-12-22(13-15-27)28-23-16-21-17-24(28)20-31(18-21,19-23)35-30(34)29(32)33/h2-15,21,23-24,28H,16-20H2,1H3,(H,32,33)/p-1.
What are the key properties of 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate?
2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate has a molecular weight of 499.65 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]-1-adamantyl]oxy]-2-oxoacetate is sourced from PubChem (CID 163535320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).