ethyl 2-methyl-3-(thiolan-3-yl)butanoate

C11H20O2S — CID 176838297

IUPACethyl 2-methyl-3-(thiolan-3-yl)butanoate
SMILESCCOC(=O)C(C)C(C)C1CCSC1
InChIInChI=1S/C11H20O2S/c1-4-13-11(12)9(3)8(2)10-5-6-14-7-10/h8-10H,4-7H2,1-3H3
InChIKeyOXPUBBASEIURHA-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2-methyl-3-(thiolan-3-yl)butanoate

ethyl 2-methyl-3-(thiolan-3-yl)butanoate (PubChem CID 176838297) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 2-methyl-3-(thiolan-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(thiolan-3-yl)butanoate
PubChem CID176838297
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 2-methyl-3-(thiolan-3-yl)butanoate
SMILESCCOC(=O)C(C)C(C)C1CCSC1
InChIInChI=1S/C11H20O2S/c1-4-13-11(12)9(3)8(2)10-5-6-14-7-10/h8-10H,4-7H2,1-3H3
InChIKeyOXPUBBASEIURHA-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Ethyl 2-(1,3-dithiolan-2-yl)pentanoate
CID 12726732
Bis(2-ethylhexyl) thiodivalerate
CID 14885133
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476
Methyl 2-fluoro-3-(thiolan-3-yl)propanoate
CID 105446130
Methyl 2,2-difluoro-3-(thiolan-3-yl)propanoate
CID 105464001
Methyl 3-(4-fluorothiolan-3-yl)propanoate
CID 105529996
Methyl 3-(4,4-difluorothiolan-3-yl)propanoate
CID 105529997
methyl 3-[(3R,4S)-4-fluorothiolan-3-yl]propanoate
CID 105531096
methyl 3-[(3S,4S)-4-fluorothiolan-3-yl]propanoate
CID 105531325
Ethyl8-fluoro-6-thiaspiro[3.4]octane-8-carboxylate
CID 165821714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(thiolan-3-yl)butanoate?
The IUPAC name of ethyl 2-methyl-3-(thiolan-3-yl)butanoate (CID 176838297) is ethyl 2-methyl-3-(thiolan-3-yl)butanoate.
What is the SMILES notation for ethyl 2-methyl-3-(thiolan-3-yl)butanoate?
The canonical SMILES for ethyl 2-methyl-3-(thiolan-3-yl)butanoate is CCOC(=O)C(C)C(C)C1CCSC1.
What is the InChIKey of ethyl 2-methyl-3-(thiolan-3-yl)butanoate?
The InChIKey is OXPUBBASEIURHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-13-11(12)9(3)8(2)10-5-6-14-7-10/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(thiolan-3-yl)butanoate?
ethyl 2-methyl-3-(thiolan-3-yl)butanoate has a molecular weight of 216.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(thiolan-3-yl)butanoate is sourced from PubChem (CID 176838297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).