1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene

C16H12F6S — CID 163297689

IUPAC1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene
SMILESFc1ccc(SCCCCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H12F6S/c17-9-4-6-10(7-5-9)23-8-2-1-3-11-12(18)14(20)16(22)15(21)13(11)19/h4-7H,1-3,8H2
InChIKeyLSSRRFPCNQZKOQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.64
Rot. Bonds6

About 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene

1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene (PubChem CID 163297689) has the molecular formula C16H12F6S and a molecular weight of 350.33 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene
PubChem CID163297689
Molecular FormulaC16H12F6S
Molecular Weight350.33 g/mol
Exact Mass350.06
IUPAC Name1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene
SMILESFc1ccc(SCCCCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H12F6S/c17-9-4-6-10(7-5-9)23-8-2-1-3-11-12(18)14(20)16(22)15(21)13(11)19/h4-7H,1-3,8H2
InChIKeyLSSRRFPCNQZKOQ-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)sulfanylpentan-1-ol
CID 62228825
O-[3-(4-fluorophenyl)sulfanylpropyl]hydroxylamine
CID 11830470
5-[4-(4-fluorophenyl)sulfanylbutyl]-5-azaspiro[2.3]hexane
CID 171542536
5-(4-fluorophenyl)sulfanyl-N-hydroxypentanamide
CID 137363853
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
5-(4-fluorophenyl)sulfanyl-2,2-dimethylpentan-1-amine
CID 65256079
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
methane;1,2,3,4,5-pentafluoro-6-[(4-fluorophenyl)sulfanylmethylsulfanyl]benzene
CID 158080400
4-(4-fluorophenyl)sulfanylbutanehydrazide
CID 63580028
N-[3-(4-fluorophenyl)sulfanylpropyl]methanesulfonamide
CID 47013157
1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol
CID 64814874
3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane
CID 97356324

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene (CID 163297689) is 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene is Fc1ccc(SCCCCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene?
The InChIKey is LSSRRFPCNQZKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6S/c17-9-4-6-10(7-5-9)23-8-2-1-3-11-12(18)14(20)16(22)15(21)13(11)19/h4-7H,1-3,8H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene?
1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene has a molecular weight of 350.33 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene is sourced from PubChem (CID 163297689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).