1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene

C18H19F3S — CID 14816967

IUPAC1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)22-18(19,20)21/h6-13H,2-5H2,1H3
InChIKeyNCYKTFFOTCEIJF-UHFFFAOYSA-N
MW324.41 g/mol
LogP6.70
Rot. Bonds6

About 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene

1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene (PubChem CID 14816967) has the molecular formula C18H19F3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene
PubChem CID14816967
Molecular FormulaC18H19F3S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)22-18(19,20)21/h6-13H,2-5H2,1H3
InChIKeyNCYKTFFOTCEIJF-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10738786
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
4-(Trifluoromethylthio)toluene
CID 2777908
4,4'-Bis(ethylthio)biphenyl
CID 4026825
3-Fluoro-4''-(methylsulfonyl)-4-(trifluoromethyl)biphenyl
CID 44590512
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene
CID 2743786
4-Biphenylyl phenyl sulfide
CID 4387159
4-tert-Butyldiphenyl sulfide
CID 11413822
9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
CID 69188417

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
The IUPAC name of 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene (CID 14816967) is 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene.
What is the SMILES notation for 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
The canonical SMILES for 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
The InChIKey is NCYKTFFOTCEIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)22-18(19,20)21/h6-13H,2-5H2,1H3.
What are the key properties of 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene?
1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene has a molecular weight of 324.41 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-(trifluoromethylsulfanyl)phenyl]benzene is sourced from PubChem (CID 14816967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).