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

C7H12O2S2 — CID 13302459

IUPACethyl 2-(1,3-dithiolan-2-yl)acetate
SMILESCCOC(=O)CC1SCCS1
InChIInChI=1S/C7H12O2S2/c1-2-9-6(8)5-7-10-3-4-11-7/h7H,2-5H2,1H3
InChIKeyGQBQMBCQYZWRQF-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.75
Rot. Bonds3

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

ethyl 2-(1,3-dithiolan-2-yl)acetate (PubChem CID 13302459) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-yl)acetate
PubChem CID13302459
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Nameethyl 2-(1,3-dithiolan-2-yl)acetate
SMILESCCOC(=O)CC1SCCS1
InChIInChI=1S/C7H12O2S2/c1-2-9-6(8)5-7-10-3-4-11-7/h7H,2-5H2,1H3
InChIKeyGQBQMBCQYZWRQF-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(methylthio)propionate
CID 61592
Ethyl 1,3-dithiolane-2-carboxylate
CID 88551
Propionic acid, 3-(methylthio)-, 2,3-dimercaptopropyl ester
CID 474247
Ethyl 1,3-dithiane-2-carboxylate
CID 88552
5-(Butylsulfanyl)oxolan-2-one
CID 57998446
Ethyl 3-ethylsulfanylpropanoate
CID 222484
1-(2-Ethoxy-2-oxoethyl)tetrahydrothiophenium bromide
CID 16205028
Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate
CID 576649
2-Acetoxytetrahydrothiophene
CID 12848680
2-Ethoxycarbonyl-1,4-dithiane
CID 14363147
Propyl 3-(methylthio)propionate
CID 20588112
1,3-Dithiolane-2-carboxylic acid, 2-methyl-, ethyl ester
CID 576647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)acetate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)acetate (CID 13302459) is ethyl 2-(1,3-dithiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-yl)acetate is CCOC(=O)CC1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-yl)acetate?
The InChIKey is GQBQMBCQYZWRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-2-9-6(8)5-7-10-3-4-11-7/h7H,2-5H2,1H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-yl)acetate?
ethyl 2-(1,3-dithiolan-2-yl)acetate has a molecular weight of 192.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiolan-2-yl)acetate is sourced from PubChem (CID 13302459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).