ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate

C9H13NO2S2 — CID 102093400

IUPACethyl 2-cyano-2-(1,3-dithian-2-yl)acetate
SMILESCCOC(=O)C(C#N)C1SCCCS1
InChIInChI=1S/C9H13NO2S2/c1-2-12-8(11)7(6-10)9-13-4-3-5-14-9/h7,9H,2-5H2,1H3
InChIKeyXDQDDOYEGRRFFF-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.89
Rot. Bonds3

About ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate

ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate (PubChem CID 102093400) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1,3-dithian-2-yl)acetate
PubChem CID102093400
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Nameethyl 2-cyano-2-(1,3-dithian-2-yl)acetate
SMILESCCOC(=O)C(C#N)C1SCCCS1
InChIInChI=1S/C9H13NO2S2/c1-2-12-8(11)7(6-10)9-13-4-3-5-14-9/h7,9H,2-5H2,1H3
InChIKeyXDQDDOYEGRRFFF-UHFFFAOYSA-N
XLogP1.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 102384932
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ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate
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ethyl 2-cyano-2-(2-methyl-5-prop-1-en-2-ylcyclopentyl)acetate
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ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
CID 40538521
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CID 15932776
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
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ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate
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ethyl 2-cyanoacetate
CID 13007964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate (CID 102093400) is ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate is CCOC(=O)C(C#N)C1SCCCS1.
What is the InChIKey of ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate?
The InChIKey is XDQDDOYEGRRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-2-12-8(11)7(6-10)9-13-4-3-5-14-9/h7,9H,2-5H2,1H3.
What are the key properties of ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate?
ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate has a molecular weight of 231.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate is sourced from PubChem (CID 102093400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).