Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate

C10H14O4S3 — CID 88620871

IUPACethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CCC=C1SC=CS1
InChIInChI=1S/C10H14O4S3/c1-2-14-9(11)8-17(12,13)7-3-4-10-15-5-6-16-10/h4-6H,2-3,7-8H2,1H3
InChIKeyOYQLAFPOIWIHDD-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.70
Rot. Bonds7

About Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate

Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate (PubChem CID 88620871) has the molecular formula C10H14O4S3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate.

Molecular Properties

Compound NameEthyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate
PubChem CID88620871
Molecular FormulaC10H14O4S3
Molecular Weight294.40 g/mol
Exact Mass294.01
IUPAC Nameethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CCC=C1SC=CS1
InChIInChI=1S/C10H14O4S3/c1-2-14-9(11)8-17(12,13)7-3-4-10-15-5-6-16-10/h4-6H,2-3,7-8H2,1H3
InChIKeyOYQLAFPOIWIHDD-UHFFFAOYSA-N
XLogP1.70
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity407

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
CID 14230915
Ethyl 2-(1,3-dithiol-2-ylidenemethylsulfonyl)acetate
CID 21245339
1-Methylsulfonylbut-3-enyl acetate
CID 22082498
Propyl 2-(1,3-dithiol-2-ylidenemethylsulfonyl)acetate
CID 53684820
Butyl 2-(1,3-dithiol-2-ylidenemethylsulfonyl)acetate
CID 54117624
Methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate
CID 54298793
Butyl 2-[2-(1,3-dithiol-2-ylidene)ethylsulfonyl]acetate
CID 54298839
Methyl 2-[4-(1,3-dithiol-2-ylidene)butylsulfonyl]acetate
CID 54352564
Butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate
CID 54373596
Methyl 1,3-dithiol-2-ylidenen-propylsulfonylacetate
CID 86742946
Ethyl 2-[4-(1,3-dithiol-2-ylidene)butylsulfonyl]acetate
CID 88620877
Methyl 2-[4-(4-hydroxy-1,3-dithiol-2-ylidene)butylsulfonyl]acetate
CID 88620881

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate?
The IUPAC name of Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate (CID 88620871) is ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate.
What is the SMILES notation for Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate?
The canonical SMILES for Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)CCC=C1SC=CS1.
What is the InChIKey of Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate?
The InChIKey is OYQLAFPOIWIHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S3/c1-2-14-9(11)8-17(12,13)7-3-4-10-15-5-6-16-10/h4-6H,2-3,7-8H2,1H3.
What are the key properties of Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate?
Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate has a molecular weight of 294.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[3-(1,3-dithiol-2-ylidene)propylsulfonyl]acetate is sourced from PubChem (CID 88620871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).