ethyl 2-(dimethyl-λ4-sulfanylidene)acetate

C6H12O2S — CID 11789361

IUPACethyl 2-(dimethyl-λ4-sulfanylidene)acetate
SMILESCCOC(=O)C=S(C)C
InChIInChI=1S/C6H12O2S/c1-4-8-6(7)5-9(2)3/h5H,4H2,1-3H3
InChIKeyHOKIBTXDUCLZQR-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.88
Rot. Bonds2

About ethyl 2-(dimethyl-λ4-sulfanylidene)acetate

ethyl 2-(dimethyl-λ4-sulfanylidene)acetate (PubChem CID 11789361) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is ethyl 2-(dimethyl-λ4-sulfanylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(dimethyl-λ4-sulfanylidene)acetate
PubChem CID11789361
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Nameethyl 2-(dimethyl-λ4-sulfanylidene)acetate
SMILESCCOC(=O)C=S(C)C
InChIInChI=1S/C6H12O2S/c1-4-8-6(7)5-9(2)3/h5H,4H2,1-3H3
InChIKeyHOKIBTXDUCLZQR-UHFFFAOYSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethyl-λ4-sulfanylidene)acetate?
The IUPAC name of ethyl 2-(dimethyl-λ4-sulfanylidene)acetate (CID 11789361) is ethyl 2-(dimethyl-λ4-sulfanylidene)acetate.
What is the SMILES notation for ethyl 2-(dimethyl-λ4-sulfanylidene)acetate?
The canonical SMILES for ethyl 2-(dimethyl-λ4-sulfanylidene)acetate is CCOC(=O)C=S(C)C.
What is the InChIKey of ethyl 2-(dimethyl-λ4-sulfanylidene)acetate?
The InChIKey is HOKIBTXDUCLZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-8-6(7)5-9(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(dimethyl-λ4-sulfanylidene)acetate?
ethyl 2-(dimethyl-λ4-sulfanylidene)acetate has a molecular weight of 148.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethyl-λ4-sulfanylidene)acetate is sourced from PubChem (CID 11789361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).