ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate

C10H16O3S — CID 123972801

IUPACethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate
SMILESC/C=C(/C(C)=S)C(O)CC(=O)OCC
InChIInChI=1S/C10H16O3S/c1-4-8(7(3)14)9(11)6-10(12)13-5-2/h4,9,11H,5-6H2,1-3H3/b8-4-
InChIKeyVLZOHRRNEDJVCT-YWEYNIOJSA-N
MW216.30 g/mol
LogP1.64
Rot. Bonds5

About ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate

ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate (PubChem CID 123972801) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate
PubChem CID123972801
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate
SMILESC/C=C(/C(C)=S)C(O)CC(=O)OCC
InChIInChI=1S/C10H16O3S/c1-4-8(7(3)14)9(11)6-10(12)13-5-2/h4,9,11H,5-6H2,1-3H3/b8-4-
InChIKeyVLZOHRRNEDJVCT-YWEYNIOJSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
CID 145420961
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl 4-hydroxy-3-sulfanylidenepentanoate
CID 57254459
O-ethyl 2-sulfanylidenepropanethioate
CID 54248327
alumane;ethyl propanoate
CID 174257559

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate?
The IUPAC name of ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate (CID 123972801) is ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate.
What is the SMILES notation for ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate?
The canonical SMILES for ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate is C/C=C(/C(C)=S)C(O)CC(=O)OCC.
What is the InChIKey of ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate?
The InChIKey is VLZOHRRNEDJVCT-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H16O3S/c1-4-8(7(3)14)9(11)6-10(12)13-5-2/h4,9,11H,5-6H2,1-3H3/b8-4-.
What are the key properties of ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate?
ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate has a molecular weight of 216.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate is sourced from PubChem (CID 123972801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).