diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate

C19H26O4S2 — CID 134877206

IUPACdiethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate
SMILESCCOC(=O)C(C/C=C/C=S(C)C)(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H26O4S2/c1-5-22-17(20)19(18(21)23-6-2,14-10-11-15-25(3)4)24-16-12-8-7-9-13-16/h7-13,15H,5-6,14H2,1-4H3/b11-10+
InChIKeySYVFJMOUAJBRBJ-ZHACJKMWSA-N
MW382.55 g/mol
LogP3.92
Rot. Bonds9

About diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate

diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate (PubChem CID 134877206) has the molecular formula C19H26O4S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate
PubChem CID134877206
Molecular FormulaC19H26O4S2
Molecular Weight382.55 g/mol
Exact Mass382.13
IUPAC Namediethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate
SMILESCCOC(=O)C(C/C=C/C=S(C)C)(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H26O4S2/c1-5-22-17(20)19(18(21)23-6-2,14-10-11-15-25(3)4)24-16-12-8-7-9-13-16/h7-13,15H,5-6,14H2,1-4H3/b11-10+
InChIKeySYVFJMOUAJBRBJ-ZHACJKMWSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Diethyl (1-phenylthio-2-cyanoethyl)propandioic acid
CID 15320669
Diethyl(phenylsulfanyl)propanedioate
CID 253984
Methyl 3-oxo-4-(phenylsulfanyl)butanoate
CID 10911194

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate?
The IUPAC name of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate (CID 134877206) is diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate is CCOC(=O)C(C/C=C/C=S(C)C)(Sc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate?
The InChIKey is SYVFJMOUAJBRBJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H26O4S2/c1-5-22-17(20)19(18(21)23-6-2,14-10-11-15-25(3)4)24-16-12-8-7-9-13-16/h7-13,15H,5-6,14H2,1-4H3/b11-10+.
What are the key properties of diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate?
diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate has a molecular weight of 382.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-(dimethyl-λ4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate is sourced from PubChem (CID 134877206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).