diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate

C17H20O5S — CID 54733806

IUPACdiethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate
SMILESCCOC(=O)/C(O)=C/C=C(/SCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H20O5S/c1-3-21-16(19)14(18)10-11-15(17(20)22-4-2)23-12-13-8-6-5-7-9-13/h5-11,18H,3-4,12H2,1-2H3/b14-10-,15-11+
InChIKeyBPWXUGSFTGIXBQ-YCRUPXPOSA-N
MW336.41 g/mol
LogP3.37
Rot. Bonds8

About diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate

diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate (PubChem CID 54733806) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate
PubChem CID54733806
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Namediethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate
SMILESCCOC(=O)/C(O)=C/C=C(/SCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H20O5S/c1-3-21-16(19)14(18)10-11-15(17(20)22-4-2)23-12-13-8-6-5-7-9-13/h5-11,18H,3-4,12H2,1-2H3/b14-10-,15-11+
InChIKeyBPWXUGSFTGIXBQ-YCRUPXPOSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate?
The IUPAC name of diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate (CID 54733806) is diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate?
The canonical SMILES for diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate is CCOC(=O)/C(O)=C/C=C(/SCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate?
The InChIKey is BPWXUGSFTGIXBQ-YCRUPXPOSA-N. The full InChI is InChI=1S/C17H20O5S/c1-3-21-16(19)14(18)10-11-15(17(20)22-4-2)23-12-13-8-6-5-7-9-13/h5-11,18H,3-4,12H2,1-2H3/b14-10-,15-11+.
What are the key properties of diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate?
diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate has a molecular weight of 336.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4Z)-2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate is sourced from PubChem (CID 54733806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).