(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

C12H14FNOS — CID 57239198

IUPAC(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCSc1ccc([C@H]2OC(C)=N[C@@H]2CF)cc1
InChIInChI=1S/C12H14FNOS/c1-8-14-11(7-13)12(15-8)9-3-5-10(16-2)6-4-9/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyZETMFAVOKFLDOL-VXGBXAGGSA-N
MW239.31 g/mol
LogP3.24
Rot. Bonds3

About (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 57239198) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID57239198
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCSc1ccc([C@H]2OC(C)=N[C@@H]2CF)cc1
InChIInChI=1S/C12H14FNOS/c1-8-14-11(7-13)12(15-8)9-3-5-10(16-2)6-4-9/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyZETMFAVOKFLDOL-VXGBXAGGSA-N
XLogP3.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (CID 57239198) is (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is CSc1ccc([C@H]2OC(C)=N[C@@H]2CF)cc1.
What is the InChIKey of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is ZETMFAVOKFLDOL-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-8-14-11(7-13)12(15-8)9-3-5-10(16-2)6-4-9/h3-6,11-12H,7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 239.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 57239198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).