bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate

C41H36O4S2 — CID 66598929

IUPACbis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate
SMILESCC(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36O4S2/c1-33(41(43)45-47(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39)32-40(42)44-46(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36/h2-31,33H,32H2,1H3
InChIKeyWGUPCAPQKRCIOQ-UHFFFAOYSA-N
MW656.87 g/mol
LogP10.89
Rot. Bonds11

About bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate

bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate (PubChem CID 66598929) has the molecular formula C41H36O4S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate.

Molecular Properties

Compound Namebis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate
PubChem CID66598929
Molecular FormulaC41H36O4S2
Molecular Weight656.87 g/mol
Exact Mass656.21
IUPAC Namebis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate
SMILESCC(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36O4S2/c1-33(41(43)45-47(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39)32-40(42)44-46(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36/h2-31,33H,32H2,1H3
InChIKeyWGUPCAPQKRCIOQ-UHFFFAOYSA-N
XLogP10.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate 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 bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate?
The IUPAC name of bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate (CID 66598929) is bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate.
What is the SMILES notation for bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate?
The canonical SMILES for bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate is CC(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate?
The InChIKey is WGUPCAPQKRCIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O4S2/c1-33(41(43)45-47(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39)32-40(42)44-46(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36/h2-31,33H,32H2,1H3.
What are the key properties of bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate?
bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate has a molecular weight of 656.87 g/mol, XLogP of 10.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triphenyl-λ4-sulfanyl) 2-methylbutanedioate is sourced from PubChem (CID 66598929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).