ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate

C8H11NO2S2 — CID 22943126

IUPACethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)C1SCCS1
InChIInChI=1S/C8H11NO2S2/c1-3-11-7(10)6(9-2)8-12-4-5-13-8/h6,8H,3-5H2,1H3
InChIKeyNIMITNGVBIJSGQ-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.64
Rot. Bonds3

About ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate

ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate (PubChem CID 22943126) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate
PubChem CID22943126
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Nameethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)C1SCCS1
InChIInChI=1S/C8H11NO2S2/c1-3-11-7(10)6(9-2)8-12-4-5-13-8/h6,8H,3-5H2,1H3
InChIKeyNIMITNGVBIJSGQ-UHFFFAOYSA-N
XLogP1.64
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate
CID 102093400
diethyl 2-isocyanobutanedioate
CID 4984859
ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
CID 40538521
ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
CID 102093399
ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate
CID 76728333
ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 2-hydroxybutanoate
CID 521365
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl thiirane-2-carboxylate
CID 12518686
1-ethoxy-1-oxopropane-2-diazonium
CID 91448571
ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate (CID 22943126) is ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate is [C-]#[N+]C(C(=O)OCC)C1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate?
The InChIKey is NIMITNGVBIJSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-3-11-7(10)6(9-2)8-12-4-5-13-8/h6,8H,3-5H2,1H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate?
ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate has a molecular weight of 217.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate is sourced from PubChem (CID 22943126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).