ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate

C12H20O3S — CID 143440992

IUPACethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate
SMILESC=C(S/C=C\C)C(=O)CC(=O)OCC.CC
InChIInChI=1S/C10H14O3S.C2H6/c1-4-6-14-8(3)9(11)7-10(12)13-5-2;1-2/h4,6H,3,5,7H2,1-2H3;1-2H3/b6-4-;
InChIKeyDPFWBBADHQOOCR-YHSAGPEESA-N
MW244.36 g/mol
LogP3.32
Rot. Bonds6

About ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate

ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate (PubChem CID 143440992) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate.

Molecular Properties

Compound Nameethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate
PubChem CID143440992
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Nameethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate
SMILESC=C(S/C=C\C)C(=O)CC(=O)OCC.CC
InChIInChI=1S/C10H14O3S.C2H6/c1-4-6-14-8(3)9(11)7-10(12)13-5-2;1-2/h4,6H,3,5,7H2,1-2H3;1-2H3/b6-4-;
InChIKeyDPFWBBADHQOOCR-YHSAGPEESA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.32
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

ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate
CID 143090084
diethyl propanedioate;ethane
CID 123991095
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
CID 171099104
butane;diethyl propanedioate
CID 87110467
ethyl 4-chloro-3-hydroxybut-3-enoate
CID 173003599
diethyl propanedioate;titanium
CID 174779178
ethyl (Z)-3-(methylideneamino)pent-3-enoate
CID 143366239
ethyl 3-formamidobut-3-enoate
CID 174451318
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate
CID 143441124
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate?
The IUPAC name of ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate (CID 143440992) is ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate.
What is the SMILES notation for ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate?
The canonical SMILES for ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate is C=C(S/C=C\C)C(=O)CC(=O)OCC.CC.
What is the InChIKey of ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate?
The InChIKey is DPFWBBADHQOOCR-YHSAGPEESA-N. The full InChI is InChI=1S/C10H14O3S.C2H6/c1-4-6-14-8(3)9(11)7-10(12)13-5-2;1-2/h4,6H,3,5,7H2,1-2H3;1-2H3/b6-4-;.
What are the key properties of ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate?
ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate has a molecular weight of 244.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-oxo-4-[(Z)-prop-1-enyl]sulfanylpent-4-enoate is sourced from PubChem (CID 143440992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).