ethyl 2-(2-methylthiolan-2-yl)acetate

C9H16O2S — CID 141469364

IUPACethyl 2-(2-methylthiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)CCCS1
InChIInChI=1S/C9H16O2S/c1-3-11-8(10)7-9(2)5-4-6-12-9/h3-7H2,1-2H3
InChIKeySGQJKCBRAJEXAC-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.23
Rot. Bonds3

About ethyl 2-(2-methylthiolan-2-yl)acetate

ethyl 2-(2-methylthiolan-2-yl)acetate (PubChem CID 141469364) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is ethyl 2-(2-methylthiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylthiolan-2-yl)acetate
PubChem CID141469364
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nameethyl 2-(2-methylthiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)CCCS1
InChIInChI=1S/C9H16O2S/c1-3-11-8(10)7-9(2)5-4-6-12-9/h3-7H2,1-2H3
InChIKeySGQJKCBRAJEXAC-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Methylthio)propyl hexanoate
CID 46779102
(S)-3-Methylthiohexyl hexanoate
CID 543585
Ethyl 6-(propylthio)hexanoate
CID 64294098
Ethyl 2-(1,3-dithiolan-2-yl)pentanoate
CID 12726732
Diethyl 2-acetylsulfanylhexanedioate
CID 15485390
Ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate
CID 86212713
methyl 2-[(2S)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135016374
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476
methyl 2-[(2R)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135056431
Ethyl 6-hexylsulfanyl-6-oxohexanoate
CID 176425877
Methyl 2-fluoro-3-(thiolan-3-yl)propanoate
CID 105446130
Methyl 3-(4-fluorothiolan-3-yl)propanoate
CID 105529996

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylthiolan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-methylthiolan-2-yl)acetate (CID 141469364) is ethyl 2-(2-methylthiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methylthiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-methylthiolan-2-yl)acetate is CCOC(=O)CC1(C)CCCS1.
What is the InChIKey of ethyl 2-(2-methylthiolan-2-yl)acetate?
The InChIKey is SGQJKCBRAJEXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-11-8(10)7-9(2)5-4-6-12-9/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(2-methylthiolan-2-yl)acetate?
ethyl 2-(2-methylthiolan-2-yl)acetate has a molecular weight of 188.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylthiolan-2-yl)acetate is sourced from PubChem (CID 141469364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).