methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate

C17H13F3O2S — CID 15258334

IUPACmethyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)SC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13F3O2S/c1-22-14(21)16(17(18,19)20)15(23-16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3/t16-/m1/s1
InChIKeyXUJACKCKKGVTMB-MRXNPFEDSA-N
MW338.35 g/mol
LogP4.15
Rot. Bonds3

About methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate

methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate (PubChem CID 15258334) has the molecular formula C17H13F3O2S and a molecular weight of 338.35 g/mol. Its IUPAC name is methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
PubChem CID15258334
Molecular FormulaC17H13F3O2S
Molecular Weight338.35 g/mol
Exact Mass338.06
IUPAC Namemethyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)SC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13F3O2S/c1-22-14(21)16(17(18,19)20)15(23-16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3/t16-/m1/s1
InChIKeyXUJACKCKKGVTMB-MRXNPFEDSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 4,4,4-trifluoro-3-phenylbutanoate
CID 68730200
Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
Methyl 2-trifluoromethyl-3-phenyl-4-pentenoate
CID 14917299
tert-Butyl 2-phenyl-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961887
Ethyl 2-phenyl-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961889
Ethyl 2-([1,1'-biphenyl]-4-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961890
Tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961896
Ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961901
Ethyl 2-(2-fluorophenyl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961907
Ethyl 2-(4-fluorophenyl)-2-((trifluoromethyl)thio)penta-3,4-dienoate
CID 126961910
Ethyl 2-(4-fluorophenyl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961913

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate?
The IUPAC name of methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate (CID 15258334) is methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate?
The canonical SMILES for methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate is COC(=O)[C@@]1(C(F)(F)F)SC1(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate?
The InChIKey is XUJACKCKKGVTMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13F3O2S/c1-22-14(21)16(17(18,19)20)15(23-16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3/t16-/m1/s1.
What are the key properties of methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate?
methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate has a molecular weight of 338.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate is sourced from PubChem (CID 15258334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).