1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene

C20H24F2S — CID 153327256

IUPAC1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene
SMILESCC(C)(C)c1cc(Sc2ccccc2)c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C20H24F2S/c1-19(2,3)14-12-15(23-13-10-8-7-9-11-13)16(20(4,5)6)18(22)17(14)21/h7-12H,1-6H3
InChIKeyULKXQALHBWVULN-UHFFFAOYSA-N
MW334.48 g/mol
LogP6.71
Rot. Bonds2

About 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene

1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene (PubChem CID 153327256) has the molecular formula C20H24F2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene
PubChem CID153327256
Molecular FormulaC20H24F2S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene
SMILESCC(C)(C)c1cc(Sc2ccccc2)c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C20H24F2S/c1-19(2,3)14-12-15(23-13-10-8-7-9-11-13)16(20(4,5)6)18(22)17(14)21/h7-12H,1-6H3
InChIKeyULKXQALHBWVULN-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 162621988
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
4-tert-butyl-2-methyl-1-phenylsulfanylbenzene
CID 134392387
7-tert-butyl-2-phenylsulfanyl-1-benzofuran
CID 102503536
2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol
CID 58276202
2-tert-butyl-5-ethyl-3-phenylsulfanylfuran
CID 10945190
2,2,3,3,5,6,8,8,9,9,15,16-dodecafluoro-11,13-bis(phenylsulfanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
CID 101492289
methoxymethane;phenylsulfanylbenzene
CID 175087336
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
3-(2-fluorophenyl)sulfanylbenzoic acid
CID 102823756
1,2,3,4-tetrafluoro-5,6-bis(phenylsulfanyl)benzene
CID 12686597
N-(2-tert-butylphenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108515211

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene?
The IUPAC name of 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene (CID 153327256) is 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene.
What is the SMILES notation for 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene?
The canonical SMILES for 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene is CC(C)(C)c1cc(Sc2ccccc2)c(C(C)(C)C)c(F)c1F.
What is the InChIKey of 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene?
The InChIKey is ULKXQALHBWVULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2S/c1-19(2,3)14-12-15(23-13-10-8-7-9-11-13)16(20(4,5)6)18(22)17(14)21/h7-12H,1-6H3.
What are the key properties of 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene?
1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene has a molecular weight of 334.48 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene is sourced from PubChem (CID 153327256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).