ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate

C12H20O2S — CID 104503803

IUPACethyl 2-(5,5-dimethylthian-3-ylidene)propanoate
SMILESCCOC(=O)C(C)=C1CSCC(C)(C)C1
InChIInChI=1S/C12H20O2S/c1-5-14-11(13)9(2)10-6-12(3,4)8-15-7-10/h5-8H2,1-4H3
InChIKeyCTMGFQAVQJWVFT-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.03
Rot. Bonds2

About ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate

ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate (PubChem CID 104503803) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate.

Molecular Properties

Compound Nameethyl 2-(5,5-dimethylthian-3-ylidene)propanoate
PubChem CID104503803
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethyl 2-(5,5-dimethylthian-3-ylidene)propanoate
SMILESCCOC(=O)C(C)=C1CSCC(C)(C)C1
InChIInChI=1S/C12H20O2S/c1-5-14-11(13)9(2)10-6-12(3,4)8-15-7-10/h5-8H2,1-4H3
InChIKeyCTMGFQAVQJWVFT-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.03
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 2-(4,4-dimethylthian-3-ylidene)propanoate
CID 104503804
ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate
CID 147643757
ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686
ethyl (2E)-2-(3-methylcyclohexylidene)propanoate
CID 102005567
ethyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)cyclopentane-1-carboxylate
CID 70850765
methyl (2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)-5-methyl-3,6-dihydro-1,3-thiazine-4-carboxylate
CID 10084562
ethyl 2-[3-(1-ethoxyethoxy)-2,2,3-trimethylcyclobutylidene]propanoate
CID 175080603
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
ethyl 2-oxo(213C)propanoate
CID 71309469
tert-butyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)piperidine-1-carboxylate
CID 59342422
ethyl (2Z)-2-(2,5-dioxoimidazolidin-4-ylidene)propanoate
CID 15716915
ethyl 2,3-difluorobut-2-enoate
CID 73190120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate?
The IUPAC name of ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate (CID 104503803) is ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate.
What is the SMILES notation for ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate?
The canonical SMILES for ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate is CCOC(=O)C(C)=C1CSCC(C)(C)C1.
What is the InChIKey of ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate?
The InChIKey is CTMGFQAVQJWVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-5-14-11(13)9(2)10-6-12(3,4)8-15-7-10/h5-8H2,1-4H3.
What are the key properties of ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate?
ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate has a molecular weight of 228.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate is sourced from PubChem (CID 104503803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).