ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate

C8H14O4S2 — CID 78912204

IUPACethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
SMILESCCOC(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S2/c1-2-12-8(9)5-13-7-3-4-14(10,11)6-7/h7H,2-6H2,1H3
InChIKeyFMXXXZVBDAJEFB-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.47
Rot. Bonds4

About ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate

ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate (PubChem CID 78912204) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
PubChem CID78912204
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Nameethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
SMILESCCOC(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S2/c1-2-12-8(9)5-13-7-3-4-14(10,11)6-7/h7H,2-6H2,1H3
InChIKeyFMXXXZVBDAJEFB-UHFFFAOYSA-N
XLogP0.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 3094616
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methoxyethoxy)acetamide
CID 79676127
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 113476121
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668228
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95572289
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148
N-cyclopropyl-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(2R,3S)-3-methylpentan-2-yl]acetamide
CID 124735827
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9477160
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate (CID 78912204) is ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate is CCOC(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
The InChIKey is FMXXXZVBDAJEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-2-12-8(9)5-13-7-3-4-14(10,11)6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate has a molecular weight of 238.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate is sourced from PubChem (CID 78912204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).