[4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate

C18H17F3O2S — CID 135029548

IUPAC[4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)SCc1ccccc1
InChIInChI=1S/C18H17F3O2S/c1-13(24-12-14-5-3-2-4-6-14)11-17(22)23-16-9-7-15(8-10-16)18(19,20)21/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyDNGKENPYDBZKKV-ZDUSSCGKSA-N
MW354.39 g/mol
LogP5.32
Rot. Bonds6

About [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate

[4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate (PubChem CID 135029548) has the molecular formula C18H17F3O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate
PubChem CID135029548
Molecular FormulaC18H17F3O2S
Molecular Weight354.39 g/mol
Exact Mass354.09
IUPAC Name[4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)SCc1ccccc1
InChIInChI=1S/C18H17F3O2S/c1-13(24-12-14-5-3-2-4-6-14)11-17(22)23-16-9-7-15(8-10-16)18(19,20)21/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyDNGKENPYDBZKKV-ZDUSSCGKSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate (CID 135029548) is [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate is C[C@@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)SCc1ccccc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate?
The InChIKey is DNGKENPYDBZKKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F3O2S/c1-13(24-12-14-5-3-2-4-6-14)11-17(22)23-16-9-7-15(8-10-16)18(19,20)21/h2-10,13H,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate?
[4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate has a molecular weight of 354.39 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate is sourced from PubChem (CID 135029548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).