ethyl 2-thiopyran-4-ylideneacetate

C9H10O2S — CID 141025564

IUPACethyl 2-thiopyran-4-ylideneacetate
SMILESCCOC(=O)C=C1C=CSC=C1
InChIInChI=1S/C9H10O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h3-7H,2H2,1H3
InChIKeyHPZINEDRKBDVQR-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.25
Rot. Bonds2

About ethyl 2-thiopyran-4-ylideneacetate

ethyl 2-thiopyran-4-ylideneacetate (PubChem CID 141025564) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is ethyl 2-thiopyran-4-ylideneacetate.

Molecular Properties

Compound Nameethyl 2-thiopyran-4-ylideneacetate
PubChem CID141025564
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Nameethyl 2-thiopyran-4-ylideneacetate
SMILESCCOC(=O)C=C1C=CSC=C1
InChIInChI=1S/C9H10O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h3-7H,2H2,1H3
InChIKeyHPZINEDRKBDVQR-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
ethyl (2E)-2-(1H-pyridin-2-ylidene)acetate
CID 154723056
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate
CID 177404190
ethyl (2Z)-2-(thiolan-2-ylidene)acetate
CID 14960020
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
CID 130201757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-thiopyran-4-ylideneacetate?
The IUPAC name of ethyl 2-thiopyran-4-ylideneacetate (CID 141025564) is ethyl 2-thiopyran-4-ylideneacetate.
What is the SMILES notation for ethyl 2-thiopyran-4-ylideneacetate?
The canonical SMILES for ethyl 2-thiopyran-4-ylideneacetate is CCOC(=O)C=C1C=CSC=C1.
What is the InChIKey of ethyl 2-thiopyran-4-ylideneacetate?
The InChIKey is HPZINEDRKBDVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-thiopyran-4-ylideneacetate?
ethyl 2-thiopyran-4-ylideneacetate has a molecular weight of 182.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-thiopyran-4-ylideneacetate is sourced from PubChem (CID 141025564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).