ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate

C13H14O3S — CID 101018350

IUPACethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C\SCc1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)12(14)8-9-17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-
InChIKeyNUKXDXXAGMTAHC-HJWRWDBZSA-N
MW250.32 g/mol
LogP2.57
Rot. Bonds6

About ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate

ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate (PubChem CID 101018350) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
PubChem CID101018350
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C\SCc1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)12(14)8-9-17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-
InChIKeyNUKXDXXAGMTAHC-HJWRWDBZSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate (CID 101018350) is ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C\SCc1ccccc1.
What is the InChIKey of ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate?
The InChIKey is NUKXDXXAGMTAHC-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-16-13(15)12(14)8-9-17-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-.
What are the key properties of ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate?
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate has a molecular weight of 250.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate is sourced from PubChem (CID 101018350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).