ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate

C11H20O2S — CID 176838320

IUPACethyl 3-(2,5-dimethylthiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CC(C)SC1C
InChIInChI=1S/C11H20O2S/c1-4-13-11(12)6-5-10-7-8(2)14-9(10)3/h8-10H,4-7H2,1-3H3
InChIKeyFCTHYBCKGCJDOY-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds4

About ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate

ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate (PubChem CID 176838320) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethylthiolan-3-yl)propanoate
PubChem CID176838320
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 3-(2,5-dimethylthiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CC(C)SC1C
InChIInChI=1S/C11H20O2S/c1-4-13-11(12)6-5-10-7-8(2)14-9(10)3/h8-10H,4-7H2,1-3H3
InChIKeyFCTHYBCKGCJDOY-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-Methylpropyl 2-(4-fluoropentylsulfanyl)heptanoate
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2-Methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate
CID 87342310
48ER97K3ZJ
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ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate
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CID 458301
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Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate?
The IUPAC name of ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate (CID 176838320) is ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate is CCOC(=O)CCC1CC(C)SC1C.
What is the InChIKey of ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate?
The InChIKey is FCTHYBCKGCJDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-13-11(12)6-5-10-7-8(2)14-9(10)3/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate?
ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate is sourced from PubChem (CID 176838320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).