ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate

C12H19F3O2S2 — CID 101152930

IUPACethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)[C@H](C(=S)SCC)[C@@H](C(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3O2S2/c1-5-17-10(16)8(11(18)19-6-2)9(7(3)4)12(13,14)15/h7-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyLUHHOYXPDNCIHR-RKDXNWHRSA-N
MW316.41 g/mol
LogP4.08
Rot. Bonds6

About ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate

ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate (PubChem CID 101152930) has the molecular formula C12H19F3O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate
PubChem CID101152930
Molecular FormulaC12H19F3O2S2
Molecular Weight316.41 g/mol
Exact Mass316.08
IUPAC Nameethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)[C@H](C(=S)SCC)[C@@H](C(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3O2S2/c1-5-17-10(16)8(11(18)19-6-2)9(7(3)4)12(13,14)15/h7-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyLUHHOYXPDNCIHR-RKDXNWHRSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate (CID 101152930) is ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate is CCOC(=O)[C@H](C(=S)SCC)[C@@H](C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
The InChIKey is LUHHOYXPDNCIHR-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19F3O2S2/c1-5-17-10(16)8(11(18)19-6-2)9(7(3)4)12(13,14)15/h7-9H,5-6H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate has a molecular weight of 316.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 101152930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).