ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate

C12H19FO3S2 — CID 11616326

IUPACethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)[C@@H]1CCC[C@H]1SC(=S)OCC
InChIInChI=1S/C12H19FO3S2/c1-3-15-11(14)10(13)8-6-5-7-9(8)18-12(17)16-4-2/h8-10H,3-7H2,1-2H3/t8-,9-,10?/m1/s1
InChIKeyTZMLTZNAQZYCHO-MGRQHWMJSA-N
MW294.41 g/mol
LogP3.11
Rot. Bonds5

About ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate

ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate (PubChem CID 11616326) has the molecular formula C12H19FO3S2 and a molecular weight of 294.41 g/mol. Its IUPAC name is ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate
PubChem CID11616326
Molecular FormulaC12H19FO3S2
Molecular Weight294.41 g/mol
Exact Mass294.08
IUPAC Nameethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)[C@@H]1CCC[C@H]1SC(=S)OCC
InChIInChI=1S/C12H19FO3S2/c1-3-15-11(14)10(13)8-6-5-7-9(8)18-12(17)16-4-2/h8-10H,3-7H2,1-2H3/t8-,9-,10?/m1/s1
InChIKeyTZMLTZNAQZYCHO-MGRQHWMJSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate
CID 11666710
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849041
Ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate
CID 122496661
Ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate
CID 153448596
Potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride
CID 173196812
Ethyl 3-(thiolan-2-yl)butanoate
CID 176838308
Ethyl 3-(2,5-dimethylthiolan-3-yl)propanoate
CID 176838320
Ethyl 3-(5-methylthiolan-3-yl)propanoate
CID 176838384
Ethyl 1,4-dithiaspiro[4.4]non-6-ylacetate
CID 14908347
2-Methylsulfanylethyl 2-cyclopentylacetate
CID 78790144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate (CID 11616326) is ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate is CCOC(=O)C(F)[C@@H]1CCC[C@H]1SC(=S)OCC.
What is the InChIKey of ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate?
The InChIKey is TZMLTZNAQZYCHO-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H19FO3S2/c1-3-15-11(14)10(13)8-6-5-7-9(8)18-12(17)16-4-2/h8-10H,3-7H2,1-2H3/t8-,9-,10?/m1/s1.
What are the key properties of ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate?
ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate has a molecular weight of 294.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate is sourced from PubChem (CID 11616326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).