ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate

C8H14O3S — CID 80546333

IUPACethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate
SMILESCCOC(=O)/C=C/CSCCO
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)4-3-6-12-7-5-9/h3-4,9H,2,5-7H2,1H3/b4-3+
InChIKeyPKMZSZOTASFQGG-ONEGZZNKSA-N
MW190.26 g/mol
LogP0.83
Rot. Bonds6

About ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate

ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate (PubChem CID 80546333) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate
PubChem CID80546333
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate
SMILESCCOC(=O)/C=C/CSCCO
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)4-3-6-12-7-5-9/h3-4,9H,2,5-7H2,1H3/b4-3+
InChIKeyPKMZSZOTASFQGG-ONEGZZNKSA-N
XLogP0.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-propylsulfanylbut-2-enoate
CID 80545640
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate
CID 103749715
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate
CID 80546112
ethyl (E)-9-hydroxy-6-oxonon-2-enoate
CID 101401306

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate (CID 80546333) is ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate is CCOC(=O)/C=C/CSCCO.
What is the InChIKey of ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate?
The InChIKey is PKMZSZOTASFQGG-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-11-8(10)4-3-6-12-7-5-9/h3-4,9H,2,5-7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate?
ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate has a molecular weight of 190.26 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate is sourced from PubChem (CID 80546333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).