2-(2,2-diethoxyethylsulfanyl)acetic acid

C8H16O4S — CID 81095194

IUPAC2-(2,2-diethoxyethylsulfanyl)acetic acid
SMILESCCOC(CSCC(=O)O)OCC
InChIInChI=1S/C8H16O4S/c1-3-11-8(12-4-2)6-13-5-7(9)10/h8H,3-6H2,1-2H3,(H,9,10)
InChIKeyOYBUYYKWOMHSOB-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.20
Rot. Bonds8

About 2-(2,2-diethoxyethylsulfanyl)acetic acid

2-(2,2-diethoxyethylsulfanyl)acetic acid (PubChem CID 81095194) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2,2-diethoxyethylsulfanyl)acetic acid
PubChem CID81095194
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-(2,2-diethoxyethylsulfanyl)acetic acid
SMILESCCOC(CSCC(=O)O)OCC
InChIInChI=1S/C8H16O4S/c1-3-11-8(12-4-2)6-13-5-7(9)10/h8H,3-6H2,1-2H3,(H,9,10)
InChIKeyOYBUYYKWOMHSOB-UHFFFAOYSA-N
XLogP1.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(2,2-diethoxyethylsulfanyl)-2-hydroxyacetate
CID 178326400
s-(2,2-Diethoxyethyl)ethanethioate
CID 11816367
Methyl 3-[(2,2-diethoxyethyl)sulfanyl]propanoate
CID 13306479
Ethyl [(2,2-diethoxyethyl)sulfanyl]acetate
CID 22284188
2-[1-(1-Ethoxyethoxy)ethylsulfanyl]-2-hydroxyacetic acid
CID 23452004
(1-Acetyloxy-3-methylsulfanylpropyl) acetate
CID 53831271
3-[3-(1,1-Diethoxyethoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 53984572
3-(3,3-Diethoxypropylsulfanyl)propanoic acid
CID 57105517
Acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779994
[2-(Acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium
CID 58780112
1,4,10,13-Tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate
CID 67579947
[(2R,5S)-2-carboxyoxy-1,3-oxathiolan-5-yl] acetate
CID 69644869

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethylsulfanyl)acetic acid?
The IUPAC name of 2-(2,2-diethoxyethylsulfanyl)acetic acid (CID 81095194) is 2-(2,2-diethoxyethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2,2-diethoxyethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2,2-diethoxyethylsulfanyl)acetic acid is CCOC(CSCC(=O)O)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylsulfanyl)acetic acid?
The InChIKey is OYBUYYKWOMHSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-11-8(12-4-2)6-13-5-7(9)10/h8H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-(2,2-diethoxyethylsulfanyl)acetic acid?
2-(2,2-diethoxyethylsulfanyl)acetic acid has a molecular weight of 208.28 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylsulfanyl)acetic acid is sourced from PubChem (CID 81095194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).