ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate

C9H16O2S — CID 15656485

IUPACethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate
SMILESCCOC(=O)/C(=C/SC)C(C)C
InChIInChI=1S/C9H16O2S/c1-5-11-9(10)8(6-12-4)7(2)3/h6-7H,5H2,1-4H3/b8-6+
InChIKeyTZKBZODAEMDFJT-SOFGYWHQSA-N
MW188.29 g/mol
LogP2.45
Rot. Bonds4

About ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate

ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate (PubChem CID 15656485) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate
PubChem CID15656485
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nameethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate
SMILESCCOC(=O)/C(=C/SC)C(C)C
InChIInChI=1S/C9H16O2S/c1-5-11-9(10)8(6-12-4)7(2)3/h6-7H,5H2,1-4H3/b8-6+
InChIKeyTZKBZODAEMDFJT-SOFGYWHQSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.45
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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate?
The IUPAC name of ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate (CID 15656485) is ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate.
What is the SMILES notation for ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate?
The canonical SMILES for ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate is CCOC(=O)/C(=C/SC)C(C)C.
What is the InChIKey of ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate?
The InChIKey is TZKBZODAEMDFJT-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O2S/c1-5-11-9(10)8(6-12-4)7(2)3/h6-7H,5H2,1-4H3/b8-6+.
What are the key properties of ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate?
ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate has a molecular weight of 188.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate is sourced from PubChem (CID 15656485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).