ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate

C11H16O3S — CID 143090084

IUPACethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate
SMILESC/C=C\S/C(=C\C)C(=O)CC(=O)OCC
InChIInChI=1S/C11H16O3S/c1-4-7-15-10(5-2)9(12)8-11(13)14-6-3/h4-5,7H,6,8H2,1-3H3/b7-4-,10-5-
InChIKeyMWMFFOVNOLCDRF-YFXCQFTDSA-N
MW228.31 g/mol
LogP2.68
Rot. Bonds6

About ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate

ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate (PubChem CID 143090084) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate
PubChem CID143090084
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Nameethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate
SMILESC/C=C\S/C(=C\C)C(=O)CC(=O)OCC
InChIInChI=1S/C11H16O3S/c1-4-7-15-10(5-2)9(12)8-11(13)14-6-3/h4-5,7H,6,8H2,1-3H3/b7-4-,10-5-
InChIKeyMWMFFOVNOLCDRF-YFXCQFTDSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate
CID 143440992
butane;diethyl propanedioate
CID 87110467
ethyl 4-chloro-3-hydroxybut-3-enoate
CID 173003599
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
CID 171099104
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl (3E,5Z)-3-methylhepta-3,5-dienoate
CID 59963772
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate?
The IUPAC name of ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate (CID 143090084) is ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate.
What is the SMILES notation for ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate?
The canonical SMILES for ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate is C/C=C\S/C(=C\C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate?
The InChIKey is MWMFFOVNOLCDRF-YFXCQFTDSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-7-15-10(5-2)9(12)8-11(13)14-6-3/h4-5,7H,6,8H2,1-3H3/b7-4-,10-5-.
What are the key properties of ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate?
ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate has a molecular weight of 228.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate is sourced from PubChem (CID 143090084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).