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

C6H9O4S2- — CID 3094616

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanylacetate
SMILESO=C([O-])CSC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O4S2/c7-6(8)3-11-5-1-2-12(9,10)4-5/h5H,1-4H2,(H,7,8)/p-1
InChIKeyAJTOTGKRRDVGAK-UHFFFAOYSA-M
MW209.27 g/mol
LogP-1.34
Rot. Bonds3

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

2-(1,1-dioxothiolan-3-yl)sulfanylacetate (PubChem CID 3094616) has the molecular formula C6H9O4S2- and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanylacetate
PubChem CID3094616
Molecular FormulaC6H9O4S2-
Molecular Weight209.27 g/mol
Exact Mass208.99
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanylacetate
SMILESO=C([O-])CSC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O4S2/c7-6(8)3-11-5-1-2-12(9,10)4-5/h5H,1-4H2,(H,7,8)/p-1
InChIKeyAJTOTGKRRDVGAK-UHFFFAOYSA-M
XLogP-1.34
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95572289
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 79194937
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 60666980
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43572871
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methylcyclohexyl)acetamide
CID 96525545
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103895256
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 113476121
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methoxyethoxy)acetamide
CID 79676127
2-[(2-amino-2-oxoethyl)-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]acetic acid
CID 107434308

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanylacetate (CID 3094616) is 2-(1,1-dioxothiolan-3-yl)sulfanylacetate.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanylacetate is O=C([O-])CSC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
The InChIKey is AJTOTGKRRDVGAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S2/c7-6(8)3-11-5-1-2-12(9,10)4-5/h5H,1-4H2,(H,7,8)/p-1.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanylacetate?
2-(1,1-dioxothiolan-3-yl)sulfanylacetate has a molecular weight of 209.27 g/mol, XLogP of -1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanylacetate is sourced from PubChem (CID 3094616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).