1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene

C22H18F4S2 — CID 57385178

IUPAC1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
SMILESCc1ccc(Sc2c(F)c(F)c(Sc3ccc(C)cc3C)c(F)c2F)c(C)c1
InChIInChI=1S/C22H18F4S2/c1-11-5-7-15(13(3)9-11)27-21-17(23)19(25)22(20(26)18(21)24)28-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3
InChIKeyAIBIQNXBOONMBB-UHFFFAOYSA-N
MW422.51 g/mol
LogP7.78
Rot. Bonds4

About 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene

1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene (PubChem CID 57385178) has the molecular formula C22H18F4S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
PubChem CID57385178
Molecular FormulaC22H18F4S2
Molecular Weight422.51 g/mol
Exact Mass422.08
IUPAC Name1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
SMILESCc1ccc(Sc2c(F)c(F)c(Sc3ccc(C)cc3C)c(F)c2F)c(C)c1
InChIInChI=1S/C22H18F4S2/c1-11-5-7-15(13(3)9-11)27-21-17(23)19(25)22(20(26)18(21)24)28-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3
InChIKeyAIBIQNXBOONMBB-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline
CID 55085738
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine
CID 63804561
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
2-(2,4-dimethylphenyl)sulfanyl-4-fluoroaniline
CID 62378200
2-(2,4-dimethylphenyl)sulfanyl-1,3,5-trimethoxybenzene
CID 135030855
[2-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanamine
CID 107111264
2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
CID 107110779
[4-(2,4-dimethylphenyl)sulfanyl-3-fluorophenyl]methanol
CID 63813829
1-hydroxysulfanyl-2,4-dimethylbenzene
CID 117033827
1-[2-(2,4-dimethylphenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 43103539
[4-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanol
CID 63813831

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene?
The IUPAC name of 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene (CID 57385178) is 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene.
What is the SMILES notation for 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene?
The canonical SMILES for 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene is Cc1ccc(Sc2c(F)c(F)c(Sc3ccc(C)cc3C)c(F)c2F)c(C)c1.
What is the InChIKey of 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene?
The InChIKey is AIBIQNXBOONMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4S2/c1-11-5-7-15(13(3)9-11)27-21-17(23)19(25)22(20(26)18(21)24)28-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3.
What are the key properties of 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene?
1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene has a molecular weight of 422.51 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 57385178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).