5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

C16H12F3NOS — CID 102048725

IUPAC5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccc(C2=NOC(Sc3ccccc3)C2)cc1
InChIInChI=1S/C16H12F3NOS/c17-16(18,19)12-8-6-11(7-9-12)14-10-15(21-20-14)22-13-4-2-1-3-5-13/h1-9,15H,10H2
InChIKeyMTDLBJKHLNHCBF-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.95
Rot. Bonds3

About 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 102048725) has the molecular formula C16H12F3NOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID102048725
Molecular FormulaC16H12F3NOS
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccc(C2=NOC(Sc3ccccc3)C2)cc1
InChIInChI=1S/C16H12F3NOS/c17-16(18,19)12-8-6-11(7-9-12)14-10-15(21-20-14)22-13-4-2-1-3-5-13/h1-9,15H,10H2
InChIKeyMTDLBJKHLNHCBF-UHFFFAOYSA-N
XLogP4.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(NZ)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-phenylsulfanylethylidene]hydroxylamine
CID 71455381
(NZ)-N-[2-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
CID 71460820
3-Phenyl-5-(trifluoromethylsulfanylmethyl)-4,5-dihydro-1,2-oxazole
CID 101874103
(r)-4,5-Dihydro-3-(4-fluorophenyl)-5-(phenylsulfonyl)isoxazole
CID 129837717
(5S)-5-phenyl-5-(phenylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole
CID 164668250
3,4-Diphenyl-5-(trifluoromethylsulfanylmethyl)-4,5-dihydro-1,2-oxazole
CID 178337525
5-[(2-Fluorophenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 178337551
5-(Benzenesulfonyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 10637018
(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652527
(4S,5R)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 117788597
(4S,5R)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 117788604
3-(2,6-difluorophenyl)-5-[(2,6-difluorophenyl)methylsulfanylmethyl]-5-methyl-4H-1,2-oxazole
CID 140197512

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (CID 102048725) is 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1ccc(C2=NOC(Sc3ccccc3)C2)cc1.
What is the InChIKey of 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is MTDLBJKHLNHCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NOS/c17-16(18,19)12-8-6-11(7-9-12)14-10-15(21-20-14)22-13-4-2-1-3-5-13/h1-9,15H,10H2.
What are the key properties of 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 323.34 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 102048725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).