ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate

C9H16O4S — CID 130201775

IUPACethyl 2-(1,1-dihydroxythian-4-ylidene)acetate
SMILESCCOC(=O)C=C1CCS(O)(O)CC1
InChIInChI=1S/C9H16O4S/c1-2-13-9(10)7-8-3-5-14(11,12)6-4-8/h7,11-12H,2-6H2,1H3
InChIKeyJCOYBTLVMFVKCZ-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.02
Rot. Bonds2

About ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate

ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate (PubChem CID 130201775) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1,1-dihydroxythian-4-ylidene)acetate
PubChem CID130201775
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Nameethyl 2-(1,1-dihydroxythian-4-ylidene)acetate
SMILESCCOC(=O)C=C1CCS(O)(O)CC1
InChIInChI=1S/C9H16O4S/c1-2-13-9(10)7-8-3-5-14(11,12)6-4-8/h7,11-12H,2-6H2,1H3
InChIKeyJCOYBTLVMFVKCZ-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1-dihydroxythian-4-ylidene)acetate?
The IUPAC name of ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate (CID 130201775) is ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate?
The canonical SMILES for ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate is CCOC(=O)C=C1CCS(O)(O)CC1.
What is the InChIKey of ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate?
The InChIKey is JCOYBTLVMFVKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-13-9(10)7-8-3-5-14(11,12)6-4-8/h7,11-12H,2-6H2,1H3.
What are the key properties of ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate?
ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate has a molecular weight of 220.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate is sourced from PubChem (CID 130201775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).