S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate

C16H12FNOS — CID 175926642

IUPACS-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate
SMILESN#C[C@H](CC(=O)Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H12FNOS/c17-14-6-8-15(9-7-14)20-16(19)10-13(11-18)12-4-2-1-3-5-12/h1-9,13H,10H2/t13-/m0/s1
InChIKeyZCLTUYRJGPKOJO-ZDUSSCGKSA-N
MW285.34 g/mol
LogP4.14
Rot. Bonds4

About S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate

S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate (PubChem CID 175926642) has the molecular formula C16H12FNOS and a molecular weight of 285.34 g/mol. Its IUPAC name is S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate
PubChem CID175926642
Molecular FormulaC16H12FNOS
Molecular Weight285.34 g/mol
Exact Mass285.06
IUPAC NameS-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate
SMILESN#C[C@H](CC(=O)Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H12FNOS/c17-14-6-8-15(9-7-14)20-16(19)10-13(11-18)12-4-2-1-3-5-12/h1-9,13H,10H2/t13-/m0/s1
InChIKeyZCLTUYRJGPKOJO-ZDUSSCGKSA-N
XLogP4.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-3-(4-fluorophenyl)-N-phenylpropanamide
CID 82134145
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
S-(4-fluorophenyl) 2-phenylpropanethioate
CID 168875639
3-(4-fluorophenyl)sulfinyl-2-phenylpropanenitrile
CID 64690038
S-phenyl 2-(4-fluorophenyl)ethanethioate
CID 135072642
S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
CID 122219382
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
3-hydroxy-2-phenylpropanenitrile
CID 11008065
(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
CID 1483901
N-butyl-3-cyano-N-methyl-3-phenylpropanamide
CID 112511367
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate?
The IUPAC name of S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate (CID 175926642) is S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate.
What is the SMILES notation for S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate?
The canonical SMILES for S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate is N#C[C@H](CC(=O)Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate?
The InChIKey is ZCLTUYRJGPKOJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12FNOS/c17-14-6-8-15(9-7-14)20-16(19)10-13(11-18)12-4-2-1-3-5-12/h1-9,13H,10H2/t13-/m0/s1.
What are the key properties of S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate?
S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate has a molecular weight of 285.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate is sourced from PubChem (CID 175926642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).