methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate

C13H13F3O3S — CID 57355042

IUPACmethyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)SCCO[C@@H]1c1ccccc1
InChIInChI=1S/C13H13F3O3S/c1-18-11(17)12(13(14,15)16)10(19-7-8-20-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyAJBCBTSRYVBCJQ-PWSUYJOCSA-N
MW306.31 g/mol
LogP2.97
Rot. Bonds2

About methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate

methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate (PubChem CID 57355042) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
PubChem CID57355042
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Namemethyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)SCCO[C@@H]1c1ccccc1
InChIInChI=1S/C13H13F3O3S/c1-18-11(17)12(13(14,15)16)10(19-7-8-20-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyAJBCBTSRYVBCJQ-PWSUYJOCSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
(2-Fluoro-3-oxo-1-phenylbutyl) acetate
CID 101624247
Methyl 3,3,3-trifluoro-2-[2-(1-phenylethenoxy)ethylsulfanyl]propanoate
CID 164681018
[3,3-Difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate
CID 11122651
methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate
CID 11207621
Methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate
CID 12714842
(4S,5R)-5-(4-methylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
CID 132538527
Trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate
CID 134869597
[1-Phenyl-2-(trifluoromethylsulfanyl)ethyl] acetate
CID 176438272
Methyl 3-(2-fluoroacetyl)oxy-2-(fluoromethyl)-3-phenylpropanoate
CID 177853354
Methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate
CID 86244838

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate (CID 57355042) is methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate is COC(=O)[C@@]1(C(F)(F)F)SCCO[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The InChIKey is AJBCBTSRYVBCJQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-18-11(17)12(13(14,15)16)10(19-7-8-20-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,12+/m1/s1.
What are the key properties of methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate is sourced from PubChem (CID 57355042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).