ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate

C7H12O4S — CID 130201757

IUPACethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
SMILESCCOC(=O)C=C1CS(O)(O)C1
InChIInChI=1S/C7H12O4S/c1-2-11-7(8)3-6-4-12(9,10)5-6/h3,9-10H,2,4-5H2,1H3
InChIKeyBQAVSQVUJAVFAX-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.24
Rot. Bonds2

About ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate

ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate (PubChem CID 130201757) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
PubChem CID130201757
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
SMILESCCOC(=O)C=C1CS(O)(O)C1
InChIInChI=1S/C7H12O4S/c1-2-11-7(8)3-6-4-12(9,10)5-6/h3,9-10H,2,4-5H2,1H3
InChIKeyBQAVSQVUJAVFAX-UHFFFAOYSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.24
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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Related Compounds

ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate
CID 130201775
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
CID 171369976
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234
ethyl 2-(oxolan-3-ylidene)acetate
CID 123997047
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
ethane;ethyl (2Z)-2-(oxolan-3-ylidene)acetate
CID 153402357
2-cyclobutylideneethanol;ethyl 2-cyclobutylideneacetate;methane
CID 159790396
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate?
The IUPAC name of ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate (CID 130201757) is ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate?
The canonical SMILES for ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate is CCOC(=O)C=C1CS(O)(O)C1.
What is the InChIKey of ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate?
The InChIKey is BQAVSQVUJAVFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-2-11-7(8)3-6-4-12(9,10)5-6/h3,9-10H,2,4-5H2,1H3.
What are the key properties of ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate?
ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate has a molecular weight of 192.24 g/mol, XLogP of 1.24, 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-dihydroxythietan-3-ylidene)acetate is sourced from PubChem (CID 130201757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).