ethyl 2-(thian-4-ylidene)acetate

C9H14O2S — CID 10607604

IUPACethyl 2-(thian-4-ylidene)acetate
SMILESCCOC(=O)C=C1CCSCC1
InChIInChI=1S/C9H14O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h7H,2-6H2,1H3
InChIKeyBDKTXUZRZVUZRW-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.00
Rot. Bonds2

About ethyl 2-(thian-4-ylidene)acetate

ethyl 2-(thian-4-ylidene)acetate (PubChem CID 10607604) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is ethyl 2-(thian-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(thian-4-ylidene)acetate
PubChem CID10607604
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Nameethyl 2-(thian-4-ylidene)acetate
SMILESCCOC(=O)C=C1CCSCC1
InChIInChI=1S/C9H14O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h7H,2-6H2,1H3
InChIKeyBDKTXUZRZVUZRW-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thian-4-ylidene)acetate?
The IUPAC name of ethyl 2-(thian-4-ylidene)acetate (CID 10607604) is ethyl 2-(thian-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-(thian-4-ylidene)acetate?
The canonical SMILES for ethyl 2-(thian-4-ylidene)acetate is CCOC(=O)C=C1CCSCC1.
What is the InChIKey of ethyl 2-(thian-4-ylidene)acetate?
The InChIKey is BDKTXUZRZVUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-(thian-4-ylidene)acetate?
ethyl 2-(thian-4-ylidene)acetate has a molecular weight of 186.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thian-4-ylidene)acetate is sourced from PubChem (CID 10607604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).