2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane

C22H5F15S — CID 160873324

IUPAC2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane
SMILESFc1c(F)c(F)c(C2CCSC2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H5F15S/c23-7-4(8(24)14(30)19(35)13(7)29)3-1-2-38-22(3,5-9(25)15(31)20(36)16(32)10(5)26)6-11(27)17(33)21(37)18(34)12(6)28/h3H,1-2H2
InChIKeyCGPKSAMZIOIKSA-UHFFFAOYSA-N
MW586.32 g/mol
LogP7.94
Rot. Bonds3

About 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane

2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane (PubChem CID 160873324) has the molecular formula C22H5F15S and a molecular weight of 586.32 g/mol. Its IUPAC name is 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane.

Molecular Properties

Compound Name2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane
PubChem CID160873324
Molecular FormulaC22H5F15S
Molecular Weight586.32 g/mol
Exact Mass585.99
IUPAC Name2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane
SMILESFc1c(F)c(F)c(C2CCSC2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H5F15S/c23-7-4(8(24)14(30)19(35)13(7)29)3-1-2-38-22(3,5-9(25)15(31)20(36)16(32)10(5)26)6-11(27)17(33)21(37)18(34)12(6)28/h3H,1-2H2
InChIKeyCGPKSAMZIOIKSA-UHFFFAOYSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.32
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane?
The IUPAC name of 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane (CID 160873324) is 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane.
What is the SMILES notation for 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane?
The canonical SMILES for 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane is Fc1c(F)c(F)c(C2CCSC2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane?
The InChIKey is CGPKSAMZIOIKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H5F15S/c23-7-4(8(24)14(30)19(35)13(7)29)3-1-2-38-22(3,5-9(25)15(31)20(36)16(32)10(5)26)6-11(27)17(33)21(37)18(34)12(6)28/h3H,1-2H2.
What are the key properties of 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane?
2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane has a molecular weight of 586.32 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(2,3,4,5,6-pentafluorophenyl)thiolane is sourced from PubChem (CID 160873324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).