ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione

C10H14ClNO4S2 — CID 134555767

IUPACethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione
SMILESCCOC(=O)CC#N.CCOC(=O)CCl.S=C=S
InChIInChI=1S/C5H7NO2.C4H7ClO2.CS2/c1-2-8-5(7)3-4-6;1-2-7-4(6)3-5;2-1-3/h2-3H2,1H3;2-3H2,1H3;
InChIKeyUBJLUROXSWLMOO-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione

ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione (PubChem CID 134555767) has the molecular formula C10H14ClNO4S2 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione.

Molecular Properties

Compound Nameethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione
PubChem CID134555767
Molecular FormulaC10H14ClNO4S2
Molecular Weight311.81 g/mol
Exact Mass311.01
IUPAC Nameethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione
SMILESCCOC(=O)CC#N.CCOC(=O)CCl.S=C=S
InChIInChI=1S/C5H7NO2.C4H7ClO2.CS2/c1-2-8-5(7)3-4-6;1-2-7-4(6)3-5;2-1-3/h2-3H2,1H3;2-3H2,1H3;
InChIKeyUBJLUROXSWLMOO-UHFFFAOYSA-N
XLogP2.27
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-cyanoacetate;1-iodobutane
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(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane
CID 161359748
ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
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diethyl octa-3,5-diynedioate
CID 87382597
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183
ethyl acetate;methanedithione
CID 88868108
2-(cyanomethyl)prop-2-enyl ethyl carbonate
CID 13350798
ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
CID 170570680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione?
The IUPAC name of ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione (CID 134555767) is ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione.
What is the SMILES notation for ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione?
The canonical SMILES for ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione is CCOC(=O)CC#N.CCOC(=O)CCl.S=C=S.
What is the InChIKey of ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione?
The InChIKey is UBJLUROXSWLMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2.C4H7ClO2.CS2/c1-2-8-5(7)3-4-6;1-2-7-4(6)3-5;2-1-3/h2-3H2,1H3;2-3H2,1H3;.
What are the key properties of ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione?
ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione has a molecular weight of 311.81 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione is sourced from PubChem (CID 134555767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).