1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol

C16H11F5OS — CID 14172383

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(CC(O)c1c(F)c(F)c(F)c(F)c1F)Sc1ccccc1
InChIInChI=1S/C16H11F5OS/c1-8(23-9-5-3-2-4-6-9)7-10(22)11-12(17)14(19)16(21)15(20)13(11)18/h2-6,10,22H,1,7H2
InChIKeyXKCYAZSTMQGWTP-UHFFFAOYSA-N
MW346.32 g/mol
LogP5.11
Rot. Bonds5

About 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol

1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol (PubChem CID 14172383) has the molecular formula C16H11F5OS and a molecular weight of 346.32 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol
PubChem CID14172383
Molecular FormulaC16H11F5OS
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(CC(O)c1c(F)c(F)c(F)c(F)c1F)Sc1ccccc1
InChIInChI=1S/C16H11F5OS/c1-8(23-9-5-3-2-4-6-9)7-10(22)11-12(17)14(19)16(21)15(20)13(11)18/h2-6,10,22H,1,7H2
InChIKeyXKCYAZSTMQGWTP-UHFFFAOYSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Difluorobenzhydryl alcohol
CID 123049
[2-(Phenylsulfanyl)phenyl]methanol
CID 12682368
2,3,4,5,6-Pentafluorobenzhydryl alcohol
CID 102725
(4R)-3,4-dihydro-2H-1-benzothiopyran-4-ol
CID 7812615
1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
3,4-Dihydro-2H-1-benzothiopyran-4-ol
CID 375102
Bis(2-fluorophenyl)methanol
CID 18424663
p-(Phenylthio)benzyl alcohol
CID 80593
2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
3,5-Difluorobenzhydrol
CID 2758253
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol (CID 14172383) is 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol is C=C(CC(O)c1c(F)c(F)c(F)c(F)c1F)Sc1ccccc1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
The InChIKey is XKCYAZSTMQGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5OS/c1-8(23-9-5-3-2-4-6-9)7-10(22)11-12(17)14(19)16(21)15(20)13(11)18/h2-6,10,22H,1,7H2.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol has a molecular weight of 346.32 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 14172383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).