(2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide

C12H14F3NO2S — CID 25045095

IUPAC(2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCC(C)[C@@H]1CO[S@](=O)(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C12H14F3NO2S/c1-8(2)11-7-18-19(17,16-11)10-5-3-9(4-6-10)12(13,14)15/h3-6,8,11H,7H2,1-2H3/t11-,19+/m0/s1
InChIKeyWTHRNDVVKIEWCE-JEOXALJRSA-N
MW293.31 g/mol
LogP3.50
Rot. Bonds2

About (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide

(2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide (PubChem CID 25045095) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide.

Molecular Properties

Compound Name(2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
PubChem CID25045095
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name(2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCC(C)[C@@H]1CO[S@](=O)(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C12H14F3NO2S/c1-8(2)11-7-18-19(17,16-11)10-5-3-9(4-6-10)12(13,14)15/h3-6,8,11H,7H2,1-2H3/t11-,19+/m0/s1
InChIKeyWTHRNDVVKIEWCE-JEOXALJRSA-N
XLogP3.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 67942
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CID 2063399
2,2-Difluoroethenyl 4-methylbenzene-1-sulfonate
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3,3,3-Trifluoroprop-1-yl toluene-4-sulphonate
CID 12635340
2,2-Difluoroethyl (4-methylphenyl)sulphonate
CID 2782312
2,2-Difluoroprop-1-yl toluene-4-sulphonate
CID 56776506
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 25263446
Ethyl 4-(trifluoromethyl)benzenesulfonate
CID 87468003
[(E)-7,7,7-trifluorohept-4-enyl] 4-methylbenzenesulfonate
CID 101963829
3-(Trifluoromethyl)but-3-enyl 4-methylbenzenesulfonate
CID 134854529
[5,5,5-Trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate
CID 154708372
(5,5-Difluoro-3-methylpentyl) 4-methylbenzenesulfonate
CID 176438013

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The IUPAC name of (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide (CID 25045095) is (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide.
What is the SMILES notation for (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The canonical SMILES for (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide is CC(C)[C@@H]1CO[S@](=O)(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The InChIKey is WTHRNDVVKIEWCE-JEOXALJRSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-8(2)11-7-18-19(17,16-11)10-5-3-9(4-6-10)12(13,14)15/h3-6,8,11H,7H2,1-2H3/t11-,19+/m0/s1.
What are the key properties of (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
(2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide has a molecular weight of 293.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide is sourced from PubChem (CID 25045095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).