ethyl 2-methyl-2-(thiolan-2-yl)propanoate

C10H18O2S — CID 176838280

IUPACethyl 2-methyl-2-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)C1CCCS1
InChIInChI=1S/C10H18O2S/c1-4-12-9(11)10(2,3)8-6-5-7-13-8/h8H,4-7H2,1-3H3
InChIKeyLLDJUAGFVUXFGT-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds3

About ethyl 2-methyl-2-(thiolan-2-yl)propanoate

ethyl 2-methyl-2-(thiolan-2-yl)propanoate (PubChem CID 176838280) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 2-methyl-2-(thiolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(thiolan-2-yl)propanoate
PubChem CID176838280
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 2-methyl-2-(thiolan-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)C1CCCS1
InChIInChI=1S/C10H18O2S/c1-4-12-9(11)10(2,3)8-6-5-7-13-8/h8H,4-7H2,1-3H3
InChIKeyLLDJUAGFVUXFGT-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl8-fluoro-6-thiaspiro[3.4]octane-8-carboxylate
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(2-Sulfanylidene-1,3-dithiolan-4-yl)methyl 2-ethyl-2-methylpentanoate
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CID 10154687
Tert-butyl 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylate
CID 10355175
Ethyl 2,2-dimethyl-6-thiocyanohexanate
CID 10489600
Ethyl 2,2-diethyl-6-thiocyanohexanate
CID 10563119
Ethyl 3-(2-oxotetrahydro-3-thiophenyl)propanoate
CID 11041823
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372
(2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one
CID 11369680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(thiolan-2-yl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(thiolan-2-yl)propanoate (CID 176838280) is ethyl 2-methyl-2-(thiolan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(thiolan-2-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(thiolan-2-yl)propanoate is CCOC(=O)C(C)(C)C1CCCS1.
What is the InChIKey of ethyl 2-methyl-2-(thiolan-2-yl)propanoate?
The InChIKey is LLDJUAGFVUXFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-12-9(11)10(2,3)8-6-5-7-13-8/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(thiolan-2-yl)propanoate?
ethyl 2-methyl-2-(thiolan-2-yl)propanoate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(thiolan-2-yl)propanoate is sourced from PubChem (CID 176838280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).