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

C16H11F5OS — CID 146163369

IUPAC(1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(C[C@H](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/t10-/m0/s1
InChIKeyXKCYAZSTMQGWTP-JTQLQIEISA-N
MW346.32 g/mol
LogP5.11
Rot. Bonds5

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

(1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol (PubChem CID 146163369) has the molecular formula C16H11F5OS and a molecular weight of 346.32 g/mol. Its IUPAC name is (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol
PubChem CID146163369
Molecular FormulaC16H11F5OS
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC Name(1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(C[C@H](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/t10-/m0/s1
InChIKeyXKCYAZSTMQGWTP-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
The IUPAC name of (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol (CID 146163369) is (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol.
What is the SMILES notation for (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
The canonical SMILES for (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol is C=C(C[C@H](O)c1c(F)c(F)c(F)c(F)c1F)Sc1ccccc1.
What is the InChIKey of (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
The InChIKey is XKCYAZSTMQGWTP-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol?
(1S)-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 (1S)-1-(2,3,4,5,6-pentafluorophenyl)-3-phenylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 146163369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).