1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione

C17H17FS — CID 139460981

IUPAC1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione
SMILESCC(=S)c1cccc(CC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H17FS/c1-12(15-6-8-17(18)9-7-15)10-14-4-3-5-16(11-14)13(2)19/h3-9,11-12H,10H2,1-2H3
InChIKeyPOJIFWXJZBQEMX-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.91
Rot. Bonds4

About 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione

1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione (PubChem CID 139460981) has the molecular formula C17H17FS and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione.

Molecular Properties

Compound Name1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione
PubChem CID139460981
Molecular FormulaC17H17FS
Molecular Weight272.39 g/mol
Exact Mass272.10
IUPAC Name1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione
SMILESCC(=S)c1cccc(CC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H17FS/c1-12(15-6-8-17(18)9-7-15)10-14-4-3-5-16(11-14)13(2)19/h3-9,11-12H,10H2,1-2H3
InChIKeyPOJIFWXJZBQEMX-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-[1-(3-methylsulfanylphenyl)propan-2-yl]benzene
CID 167069074
4-[2-(4-fluorophenyl)propyl]phenol
CID 70071344
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
4-[1-[3-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline;4-[1-[4-[2-(4-aminophenyl)propyl]phenyl]propan-2-yl]aniline
CID 67706104
3-[2-(4-aminophenyl)propyl]phenol
CID 70385210
4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
CID 67036774
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934
2-fluoro-1-[2-(4-fluorophenyl)ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 58698775
1-(3-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propan-2-amine
CID 104979722
N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide
CID 23333039
2-(3-chlorophenyl)-1-(4-fluorophenyl)ethanol
CID 60797606
1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
CID 57085876

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione?
The IUPAC name of 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione (CID 139460981) is 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione.
What is the SMILES notation for 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione?
The canonical SMILES for 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione is CC(=S)c1cccc(CC(C)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione?
The InChIKey is POJIFWXJZBQEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FS/c1-12(15-6-8-17(18)9-7-15)10-14-4-3-5-16(11-14)13(2)19/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione?
1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione has a molecular weight of 272.39 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione is sourced from PubChem (CID 139460981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).