ethyl 1,3-dithiole-2-carboxylate

C6H8O2S2 — CID 15190234

IUPACethyl 1,3-dithiole-2-carboxylate
SMILESCCOC(=O)C1SC=CS1
InChIInChI=1S/C6H8O2S2/c1-2-8-5(7)6-9-3-4-10-6/h3-4,6H,2H2,1H3
InChIKeyOUKBDHQXISRLSA-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.83
Rot. Bonds2

About ethyl 1,3-dithiole-2-carboxylate

ethyl 1,3-dithiole-2-carboxylate (PubChem CID 15190234) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is ethyl 1,3-dithiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dithiole-2-carboxylate
PubChem CID15190234
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Nameethyl 1,3-dithiole-2-carboxylate
SMILESCCOC(=O)C1SC=CS1
InChIInChI=1S/C6H8O2S2/c1-2-8-5(7)6-9-3-4-10-6/h3-4,6H,2H2,1H3
InChIKeyOUKBDHQXISRLSA-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 7021072
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CID 59593706

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dithiole-2-carboxylate?
The IUPAC name of ethyl 1,3-dithiole-2-carboxylate (CID 15190234) is ethyl 1,3-dithiole-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dithiole-2-carboxylate?
The canonical SMILES for ethyl 1,3-dithiole-2-carboxylate is CCOC(=O)C1SC=CS1.
What is the InChIKey of ethyl 1,3-dithiole-2-carboxylate?
The InChIKey is OUKBDHQXISRLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S2/c1-2-8-5(7)6-9-3-4-10-6/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 1,3-dithiole-2-carboxylate?
ethyl 1,3-dithiole-2-carboxylate has a molecular weight of 176.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dithiole-2-carboxylate is sourced from PubChem (CID 15190234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).