difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane

C23H23F5S3 — CID 159362324

IUPACdifluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane
SMILESFC(F)c1ccccc1.FS(F)(F)c1ccccc1.c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C10H12S2.C7H6F2.C6H5F3S/c1-2-5-9(6-3-1)10-11-7-4-8-12-10;8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h1-3,5-6,10H,4,7-8H2;1-5,7H;1-5H
InChIKeyLIRPWFGNJZAKGW-UHFFFAOYSA-N
MW490.63 g/mol
LogP9.68
Rot. Bonds3

About difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane

difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane (PubChem CID 159362324) has the molecular formula C23H23F5S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane.

Molecular Properties

Compound Namedifluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane
PubChem CID159362324
Molecular FormulaC23H23F5S3
Molecular Weight490.63 g/mol
Exact Mass490.09
IUPAC Namedifluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane
SMILESFC(F)c1ccccc1.FS(F)(F)c1ccccc1.c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C10H12S2.C7H6F2.C6H5F3S/c1-2-5-9(6-3-1)10-11-7-4-8-12-10;8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h1-3,5-6,10H,4,7-8H2;1-5,7H;1-5H
InChIKeyLIRPWFGNJZAKGW-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane?
The IUPAC name of difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane (CID 159362324) is difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane.
What is the SMILES notation for difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane?
The canonical SMILES for difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane is FC(F)c1ccccc1.FS(F)(F)c1ccccc1.c1ccc(C2SCCCS2)cc1.
What is the InChIKey of difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane?
The InChIKey is LIRPWFGNJZAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S2.C7H6F2.C6H5F3S/c1-2-5-9(6-3-1)10-11-7-4-8-12-10;8-7(9)6-4-2-1-3-5-6;7-10(8,9)6-4-2-1-3-5-6/h1-3,5-6,10H,4,7-8H2;1-5,7H;1-5H.
What are the key properties of difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane?
difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane has a molecular weight of 490.63 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane is sourced from PubChem (CID 159362324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).