diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate

C18H22O4S — CID 19901304

IUPACdiethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate
SMILESC/C=C/C(Sc1ccccc1)=C(/CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H22O4S/c1-4-10-16(23-14-11-8-7-9-12-14)15(18(20)22-6-3)13-17(19)21-5-2/h4,7-12H,5-6,13H2,1-3H3/b10-4+,16-15+
InChIKeyBKGUXEZQZSZLGA-AXYADWOQSA-N
MW334.44 g/mol
LogP4.13
Rot. Bonds8

About diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate

diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate (PubChem CID 19901304) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate
PubChem CID19901304
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Namediethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate
SMILESC/C=C/C(Sc1ccccc1)=C(/CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H22O4S/c1-4-10-16(23-14-11-8-7-9-12-14)15(18(20)22-6-3)13-17(19)21-5-2/h4,7-12H,5-6,13H2,1-3H3/b10-4+,16-15+
InChIKeyBKGUXEZQZSZLGA-AXYADWOQSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate?
The IUPAC name of diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate (CID 19901304) is diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate.
What is the SMILES notation for diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate?
The canonical SMILES for diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate is C/C=C/C(Sc1ccccc1)=C(/CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate?
The InChIKey is BKGUXEZQZSZLGA-AXYADWOQSA-N. The full InChI is InChI=1S/C18H22O4S/c1-4-10-16(23-14-11-8-7-9-12-14)15(18(20)22-6-3)13-17(19)21-5-2/h4,7-12H,5-6,13H2,1-3H3/b10-4+,16-15+.
What are the key properties of diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate?
diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate has a molecular weight of 334.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate is sourced from PubChem (CID 19901304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).