ethyl 3-(thiolan-3-yl)propanoate

C9H16O2S — CID 176838321

IUPACethyl 3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CCSC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(10)4-3-8-5-6-12-7-8/h8H,2-7H2,1H3
InChIKeyAWAWFLDBYZNZKU-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds4

About ethyl 3-(thiolan-3-yl)propanoate

ethyl 3-(thiolan-3-yl)propanoate (PubChem CID 176838321) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is ethyl 3-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(thiolan-3-yl)propanoate
PubChem CID176838321
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nameethyl 3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CCSC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(10)4-3-8-5-6-12-7-8/h8H,2-7H2,1H3
InChIKeyAWAWFLDBYZNZKU-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Ethyl 6-(propylthio)hexanoate
CID 64294098
[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate
CID 58320966
[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate
CID 58320968
Propyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340281
Propyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340368
2-Methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
Ethyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340464
Propyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340781
Ethyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341256
Ethyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341687
2-Methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate
CID 87342307

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(thiolan-3-yl)propanoate?
The IUPAC name of ethyl 3-(thiolan-3-yl)propanoate (CID 176838321) is ethyl 3-(thiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(thiolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-(thiolan-3-yl)propanoate is CCOC(=O)CCC1CCSC1.
What is the InChIKey of ethyl 3-(thiolan-3-yl)propanoate?
The InChIKey is AWAWFLDBYZNZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-11-9(10)4-3-8-5-6-12-7-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 3-(thiolan-3-yl)propanoate?
ethyl 3-(thiolan-3-yl)propanoate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(thiolan-3-yl)propanoate is sourced from PubChem (CID 176838321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).