ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate

C8H10O4S — CID 159776927

IUPACethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate
SMILESCCOC(=O)C(O)=C(C=S)C(C)=O
InChIInChI=1S/C8H10O4S/c1-3-12-8(11)7(10)6(4-13)5(2)9/h4,10H,3H2,1-2H3
InChIKeyRNFPNUBSHUTWSZ-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.95
Rot. Bonds4

About ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate

ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate (PubChem CID 159776927) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate
PubChem CID159776927
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Nameethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate
SMILESCCOC(=O)C(O)=C(C=S)C(C)=O
InChIInChI=1S/C8H10O4S/c1-3-12-8(11)7(10)6(4-13)5(2)9/h4,10H,3H2,1-2H3
InChIKeyRNFPNUBSHUTWSZ-UHFFFAOYSA-N
XLogP0.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-amino-2-methanethioylbut-2-enoate
CID 87587152
ethyl 2-oxo(213C)propanoate
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CID 159689459
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl 2,3-difluorobut-2-enoate
CID 73190120
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate?
The IUPAC name of ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate (CID 159776927) is ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate.
What is the SMILES notation for ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate?
The canonical SMILES for ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate is CCOC(=O)C(O)=C(C=S)C(C)=O.
What is the InChIKey of ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate?
The InChIKey is RNFPNUBSHUTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-3-12-8(11)7(10)6(4-13)5(2)9/h4,10H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate?
ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate has a molecular weight of 202.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate is sourced from PubChem (CID 159776927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).