butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate

C11H16O5S3 — CID 54373596

IUPACbutyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate
SMILESCCCCOC(=O)CS(=O)(=O)CC=C1SCC(=O)S1
InChIInChI=1S/C11H16O5S3/c1-2-3-5-16-9(12)8-19(14,15)6-4-11-17-7-10(13)18-11/h4H,2-3,5-8H2,1H3
InChIKeyUUXZVYQDKSTYPJ-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.59
Rot. Bonds7

About butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate

butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate (PubChem CID 54373596) has the molecular formula C11H16O5S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate
PubChem CID54373596
Molecular FormulaC11H16O5S3
Molecular Weight324.45 g/mol
Exact Mass324.02
IUPAC Namebutyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate
SMILESCCCCOC(=O)CS(=O)(=O)CC=C1SCC(=O)S1
InChIInChI=1S/C11H16O5S3/c1-2-3-5-16-9(12)8-19(14,15)6-4-11-17-7-10(13)18-11/h4H,2-3,5-8H2,1H3
InChIKeyUUXZVYQDKSTYPJ-UHFFFAOYSA-N
XLogP1.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate?
The IUPAC name of butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate (CID 54373596) is butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate.
What is the SMILES notation for butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate?
The canonical SMILES for butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate is CCCCOC(=O)CS(=O)(=O)CC=C1SCC(=O)S1.
What is the InChIKey of butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate?
The InChIKey is UUXZVYQDKSTYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S3/c1-2-3-5-16-9(12)8-19(14,15)6-4-11-17-7-10(13)18-11/h4H,2-3,5-8H2,1H3.
What are the key properties of butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate?
butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate has a molecular weight of 324.45 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(4-oxo-1,3-dithiolan-2-ylidene)ethylsulfonyl]acetate is sourced from PubChem (CID 54373596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).