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

C12H19F3O2S2 — CID 101152931

IUPACethyl (2S,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+/m0/s1
InChIKeyLUHHOYXPDNCIHR-DTWKUNHWSA-N
MW316.41 g/mol
LogP4.08
Rot. Bonds6

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

ethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate (PubChem CID 101152931) has the molecular formula C12H19F3O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is ethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate
PubChem CID101152931
Molecular FormulaC12H19F3O2S2
Molecular Weight316.41 g/mol
Exact Mass316.08
IUPAC Nameethyl (2S,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+/m0/s1
InChIKeyLUHHOYXPDNCIHR-DTWKUNHWSA-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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Related Compounds

3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
Ethyl 2-methyl-4-methylsulfanyl-4-methylsulfinyl-3-(trifluoromethyl)pentanoate
CID 20542563
3-(2-Formyl-1,3-dithian-2-yl)-4,4,4-trifluoro-2-methylbutyric acid ethyl ester
CID 54225997
Thiepan-4-ylmethyl 2,2-difluoropropanoate
CID 70848253
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
2-Methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87339806
2-Methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339840
Methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87339841
2-Methylpropyl 2-(4,4-difluorohexylsulfanyl)pentanoate
CID 87339902
2-Methylpropyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87339910
Methyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339938

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate (CID 101152931) is ethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl (2S,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 (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
The InChIKey is LUHHOYXPDNCIHR-DTWKUNHWSA-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+/m0/s1.
What are the key properties of ethyl (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate?
ethyl (2S,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 (2S,3R)-2-ethylsulfanylcarbothioyl-4-methyl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 101152931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).