ethyl 2,2-bis(sulfanyl)acetate

C4H8O2S2 — CID 21446775

IUPACethyl 2,2-bis(sulfanyl)acetate
SMILESCCOC(=O)C(S)S
InChIInChI=1S/C4H8O2S2/c1-2-6-3(5)4(7)8/h4,7-8H,2H2,1H3
InChIKeyNWLNWUSPPSNGFL-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.74
Rot. Bonds2

About ethyl 2,2-bis(sulfanyl)acetate

ethyl 2,2-bis(sulfanyl)acetate (PubChem CID 21446775) has the molecular formula C4H8O2S2 and a molecular weight of 152.24 g/mol. Its IUPAC name is ethyl 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-bis(sulfanyl)acetate
PubChem CID21446775
Molecular FormulaC4H8O2S2
Molecular Weight152.24 g/mol
Exact Mass152.00
IUPAC Nameethyl 2,2-bis(sulfanyl)acetate
SMILESCCOC(=O)C(S)S
InChIInChI=1S/C4H8O2S2/c1-2-6-3(5)4(7)8/h4,7-8H,2H2,1H3
InChIKeyNWLNWUSPPSNGFL-UHFFFAOYSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-2-sulfanylacetate
CID 87714166
1-ethoxyethyl 2,2-bis(sulfanyl)acetate
CID 22183059
ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate
CID 143771496
diethyl 2,3-difluorobutanedioate
CID 12868425
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-methylpropanedioate;zirconium
CID 174876844
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
CID 57167978
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
ethyl 2-ethylsulfanyl-2-hydroxyacetate
CID 174269935
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(sulfanyl)acetate?
The IUPAC name of ethyl 2,2-bis(sulfanyl)acetate (CID 21446775) is ethyl 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for ethyl 2,2-bis(sulfanyl)acetate?
The canonical SMILES for ethyl 2,2-bis(sulfanyl)acetate is CCOC(=O)C(S)S.
What is the InChIKey of ethyl 2,2-bis(sulfanyl)acetate?
The InChIKey is NWLNWUSPPSNGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S2/c1-2-6-3(5)4(7)8/h4,7-8H,2H2,1H3.
What are the key properties of ethyl 2,2-bis(sulfanyl)acetate?
ethyl 2,2-bis(sulfanyl)acetate has a molecular weight of 152.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 21446775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).