diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate

C16H18O4S — CID 135078438

IUPACdiethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate
SMILESC=C=CC(Sc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H18O4S/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)21-13-10-8-7-9-11-13/h7-12H,1,5-6H2,2-3H3
InChIKeyMVSZVMWKAYIHCR-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.98
Rot. Bonds7

About diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate

diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate (PubChem CID 135078438) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate.

Molecular Properties

Compound Namediethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate
PubChem CID135078438
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namediethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate
SMILESC=C=CC(Sc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H18O4S/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)21-13-10-8-7-9-11-13/h7-12H,1,5-6H2,2-3H3
InChIKeyMVSZVMWKAYIHCR-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate?
The IUPAC name of diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate (CID 135078438) is diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate.
What is the SMILES notation for diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate?
The canonical SMILES for diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate is C=C=CC(Sc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate?
The InChIKey is MVSZVMWKAYIHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)21-13-10-8-7-9-11-13/h7-12H,1,5-6H2,2-3H3.
What are the key properties of diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate?
diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate has a molecular weight of 306.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenylsulfanyl-2-propa-1,2-dienylpropanedioate is sourced from PubChem (CID 135078438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).