1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene

C23H19F5S — CID 10982736

IUPAC1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene
SMILESCc1cc(C)c([C@@H](CSc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C23H19F5S/c1-12-9-13(2)17(14(3)10-12)16(11-29-15-7-5-4-6-8-15)18-19(24)21(26)23(28)22(27)20(18)25/h4-10,16H,11H2,1-3H3/t16-/m1/s1
InChIKeyGYJQSXKPAVZHSX-MRXNPFEDSA-N
MW422.46 g/mol
LogP7.23
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene

1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene (PubChem CID 10982736) has the molecular formula C23H19F5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene
PubChem CID10982736
Molecular FormulaC23H19F5S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene
SMILESCc1cc(C)c([C@@H](CSc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C23H19F5S/c1-12-9-13(2)17(14(3)10-12)16(11-29-15-7-5-4-6-8-15)18-19(24)21(26)23(28)22(27)20(18)25/h4-10,16H,11H2,1-3H3/t16-/m1/s1
InChIKeyGYJQSXKPAVZHSX-MRXNPFEDSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 57.23
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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Related Compounds

1-(2-fluoro-4,6-dimethylphenyl)-N-methyl-2-phenylsulfanylethanamine
CID 106881610
1-(2-methoxy-4,6-dimethylphenyl)-2-phenylsulfanylethanol
CID 106680203
1-phenylsulfanyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 65142021
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanol
CID 65142018
1-(2,6-difluoro-3-methylphenyl)-N-methyl-2-phenylsulfanylethanamine
CID 82822057
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)ethanol
CID 106881089
[1-(2-fluoro-4,6-dimethylphenyl)-2-(4-methylphenyl)sulfanylethyl]hydrazine
CID 106884341
1-(2-fluoro-5-methylphenyl)-2-phenylsulfanylethanol
CID 65141877
2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
CID 106881691
1-(4-fluoro-2-methylphenyl)-N-methyl-2-phenylsulfanylethanamine
CID 65143326
3-phenyl-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82139246

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene (CID 10982736) is 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene is Cc1cc(C)c([C@@H](CSc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(C)c1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene?
The InChIKey is GYJQSXKPAVZHSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19F5S/c1-12-9-13(2)17(14(3)10-12)16(11-29-15-7-5-4-6-8-15)18-19(24)21(26)23(28)22(27)20(18)25/h4-10,16H,11H2,1-3H3/t16-/m1/s1.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene?
1,2,3,4,5-pentafluoro-6-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene has a molecular weight of 422.46 g/mol, XLogP of 7.23, 5 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-[(1R)-2-phenylsulfanyl-1-(2,4,6-trimethylphenyl)ethyl]benzene is sourced from PubChem (CID 10982736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).