ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate

C8H14O3S2 — CID 101008152

IUPACethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)SCCS1=O
InChIInChI=1S/C8H14O3S2/c1-3-11-7(9)6-8(2)12-4-5-13(8)10/h3-6H2,1-2H3
InChIKeyHOCRCYNTJBAKAO-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate

ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate (PubChem CID 101008152) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate
PubChem CID101008152
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Nameethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)SCCS1=O
InChIInChI=1S/C8H14O3S2/c1-3-11-7(9)6-8(2)12-4-5-13(8)10/h3-6H2,1-2H3
InChIKeyHOCRCYNTJBAKAO-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate
CID 21321166
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
ethyl 2-(1-amino-3,3-dimethylcyclopentyl)acetate
CID 80699029
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
CID 122408505
ethyl 2-(2-propyl-1,3-thiazolidin-2-yl)acetate
CID 119090707
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate
CID 12709518

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate (CID 101008152) is ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate is CCOC(=O)CC1(C)SCCS1=O.
What is the InChIKey of ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate?
The InChIKey is HOCRCYNTJBAKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-3-11-7(9)6-8(2)12-4-5-13(8)10/h3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate?
ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate has a molecular weight of 222.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate is sourced from PubChem (CID 101008152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).