methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate

C8H9NO2S2 — CID 143189077

IUPACmethyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/SCC(C)S1
InChIInChI=1S/C8H9NO2S2/c1-5-4-12-8(13-5)6(3-9)7(10)11-2/h5H,4H2,1-2H3/b8-6-
InChIKeyATSYLLGLPRELBD-VURMDHGXSA-N
MW215.30 g/mol
LogP1.76
Rot. Bonds1

About methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate

methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate (PubChem CID 143189077) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate
PubChem CID143189077
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Namemethyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/SCC(C)S1
InChIInChI=1S/C8H9NO2S2/c1-5-4-12-8(13-5)6(3-9)7(10)11-2/h5H,4H2,1-2H3/b8-6-
InChIKeyATSYLLGLPRELBD-VURMDHGXSA-N
XLogP1.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
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methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
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methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
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methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate
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methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate (CID 143189077) is methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate is COC(=O)/C(C#N)=C1/SCC(C)S1.
What is the InChIKey of methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate?
The InChIKey is ATSYLLGLPRELBD-VURMDHGXSA-N. The full InChI is InChI=1S/C8H9NO2S2/c1-5-4-12-8(13-5)6(3-9)7(10)11-2/h5H,4H2,1-2H3/b8-6-.
What are the key properties of methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate?
methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate has a molecular weight of 215.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate is sourced from PubChem (CID 143189077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).