3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene

C11H11F5S — CID 13459532

IUPAC3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene
SMILESFC(F)(F)C(F)(F)CCSCc1ccccc1
InChIInChI=1S/C11H11F5S/c12-10(13,11(14,15)16)6-7-17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUTCKVMTWVCOGPA-UHFFFAOYSA-N
MW270.27 g/mol
LogP4.51
Rot. Bonds5

About 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene

3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene (PubChem CID 13459532) has the molecular formula C11H11F5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene
PubChem CID13459532
Molecular FormulaC11H11F5S
Molecular Weight270.27 g/mol
Exact Mass270.05
IUPAC Name3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene
SMILESFC(F)(F)C(F)(F)CCSCc1ccccc1
InChIInChI=1S/C11H11F5S/c12-10(13,11(14,15)16)6-7-17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUTCKVMTWVCOGPA-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroethylsulfanylmethylbenzene
CID 15639805
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-benzylsulfanyl-1,1,1-trifluorobutan-2-one
CID 22752168
2-benzylsulfanylethyl(trifluoro)silane
CID 71331448
1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
CID 64814024
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
[4-(benzylsulfanylmethyl)phenyl]oxidanium
CID 102123467
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
2,2,3,4,4,4-hexafluorobutylsulfanylmethylbenzene
CID 112758308
3-(2-benzylsulfanylethyl)azetidine
CID 107391888

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene?
The IUPAC name of 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene (CID 13459532) is 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene?
The canonical SMILES for 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene is FC(F)(F)C(F)(F)CCSCc1ccccc1.
What is the InChIKey of 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene?
The InChIKey is UTCKVMTWVCOGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5S/c12-10(13,11(14,15)16)6-7-17-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene?
3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene has a molecular weight of 270.27 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene is sourced from PubChem (CID 13459532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).