bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate

C41H34O4S2 — CID 66599231

IUPACbis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H34O4S2/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/h2-31H,1,32H2
InChIKeyOUNACFQWTVPTPZ-UHFFFAOYSA-N
MW654.85 g/mol
LogP10.81
Rot. Bonds11

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

bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate (PubChem CID 66599231) has the molecular formula C41H34O4S2 and a molecular weight of 654.85 g/mol. Its IUPAC name is bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate
PubChem CID66599231
Molecular FormulaC41H34O4S2
Molecular Weight654.85 g/mol
Exact Mass654.19
IUPAC Namebis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H34O4S2/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/h2-31H,1,32H2
InChIKeyOUNACFQWTVPTPZ-UHFFFAOYSA-N
XLogP10.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate?
The IUPAC name of bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate (CID 66599231) is bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate is C=C(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate?
The InChIKey is OUNACFQWTVPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34O4S2/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/h2-31H,1,32H2.
What are the key properties of bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate?
bis(triphenyl-λ4-sulfanyl) 2-methylidenebutanedioate has a molecular weight of 654.85 g/mol, XLogP of 10.81, 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-methylidenebutanedioate is sourced from PubChem (CID 66599231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).