1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene

C21H19FS — CID 139249061

IUPAC1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene
SMILESCc1cc(Sc2c(C)cccc2C)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FS/c1-14-11-18(17-7-9-19(22)10-8-17)13-20(12-14)23-21-15(2)5-4-6-16(21)3/h4-13H,1-3H3
InChIKeyATXPULFWBRMUGT-UHFFFAOYSA-N
MW322.45 g/mol
LogP6.57
Rot. Bonds3

About 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene

1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene (PubChem CID 139249061) has the molecular formula C21H19FS and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene
PubChem CID139249061
Molecular FormulaC21H19FS
Molecular Weight322.45 g/mol
Exact Mass322.12
IUPAC Name1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene
SMILESCc1cc(Sc2c(C)cccc2C)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FS/c1-14-11-18(17-7-9-19(22)10-8-17)13-20(12-14)23-21-15(2)5-4-6-16(21)3/h4-13H,1-3H3
InChIKeyATXPULFWBRMUGT-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-2-tritylsulfanylbenzene
CID 408597
9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
CID 69188417
(4'-Fluorobiphenyl-3-yl)(methyl)sulfane
CID 44392656
Diphenyl(2,4,6-trimethylphenyl)sulfanium
CID 17834769
Benzene, 1,1'-[2-methyl-2-(phenylthio)cyclopropylidene]bis-
CID 609923
(2,6-Dimethyl-phenyl)-phenyl sulfide
CID 13511540
1-Fluoro-4-[2-(4-fluorophenyl)sulfanyl-1-phenylethyl]sulfanylbenzene
CID 101808192
1-(4-Bromophenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene
CID 139249060
1-(4-Fluorophenyl)-3-(3-fluorophenyl)sulfanyl-5-methylbenzene
CID 139249062
1-[3-(4-Fluorophenyl)-5-methylphenyl]sulfanylnaphthalene
CID 139249064
1-Benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene
CID 139249065
1-[1,2-Bis(phenylsulfanyl)ethyl]-4-fluorobenzene
CID 154706960

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The IUPAC name of 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene (CID 139249061) is 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene.
What is the SMILES notation for 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The canonical SMILES for 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene is Cc1cc(Sc2c(C)cccc2C)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The InChIKey is ATXPULFWBRMUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FS/c1-14-11-18(17-7-9-19(22)10-8-17)13-20(12-14)23-21-15(2)5-4-6-16(21)3/h4-13H,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene has a molecular weight of 322.45 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)sulfanyl-3-(4-fluorophenyl)-5-methylbenzene is sourced from PubChem (CID 139249061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).