ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate

C13H13F3O3S — CID 135040659

IUPACethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CC(Sc2ccccc2)O1
InChIInChI=1S/C13H13F3O3S/c1-2-18-11(17)12(13(14,15)16)8-10(19-12)20-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10?,12-/m0/s1
InChIKeyYYTPBDOINNBLCN-KFJBMODSSA-N
MW306.31 g/mol
LogP3.39
Rot. Bonds4

About ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate

ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate (PubChem CID 135040659) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate
PubChem CID135040659
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Nameethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CC(Sc2ccccc2)O1
InChIInChI=1S/C13H13F3O3S/c1-2-18-11(17)12(13(14,15)16)8-10(19-12)20-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10?,12-/m0/s1
InChIKeyYYTPBDOINNBLCN-KFJBMODSSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,4,4-trifluoro-3-(phenylsulfanyl)butanoate
CID 14062054
Tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
CID 141351717
Tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
CID 141351718
1,1,1,3,3,3-Hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate
CID 162509141
2-Phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 162509142
Ethyl 4,4,4-trifluoro-2-phenylsulfanyl-3-(trifluoromethyl)butanoate
CID 9974882
Ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-fluoro-2-phenylsulfanylacetate
CID 10979413
Ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate
CID 15092783
(4,4-Dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate
CID 23237128
4-(3,4-Difluorophenyl)sulfanyl-2-ethoxybutanoic acid
CID 63098247
4-(2,4-Difluorophenyl)sulfanyl-2-ethoxybutanoic acid
CID 63098949

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate?
The IUPAC name of ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate (CID 135040659) is ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)CC(Sc2ccccc2)O1.
What is the InChIKey of ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate?
The InChIKey is YYTPBDOINNBLCN-KFJBMODSSA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-2-18-11(17)12(13(14,15)16)8-10(19-12)20-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10?,12-/m0/s1.
What are the key properties of ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate?
ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate is sourced from PubChem (CID 135040659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).