1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene

C20H17FS2 — CID 154706960

IUPAC1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene
SMILESFc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C20H17FS2/c21-17-13-11-16(12-14-17)20(23-19-9-5-2-6-10-19)15-22-18-7-3-1-4-8-18/h1-14,20H,15H2
InChIKeyMMDCOXYROYXCEP-UHFFFAOYSA-N
MW340.49 g/mol
LogP6.45
Rot. Bonds6

About 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene

1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene (PubChem CID 154706960) has the molecular formula C20H17FS2 and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene
PubChem CID154706960
Molecular FormulaC20H17FS2
Molecular Weight340.49 g/mol
Exact Mass340.08
IUPAC Name1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene
SMILESFc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C20H17FS2/c21-17-13-11-16(12-14-17)20(23-19-9-5-2-6-10-19)15-22-18-7-3-1-4-8-18/h1-14,20H,15H2
InChIKeyMMDCOXYROYXCEP-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl phenyl sulfide
CID 13255
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
2,2-Diphenyl-1,3-dithiane
CID 364841
Alpha,alpha-bis(phenylthio)toluene
CID 608010
Phenyl styryl sulfide
CID 611297
p-Bis((phenylthio)methyl)benzene
CID 611565
4,4'-Bis(ethylthio)biphenyl
CID 4026825
1,1',1''-[(Ethylsulfanyl)methanetriyl]tribenzene
CID 238259
((((Benzylthio)(diphenyl)methyl)thio)methyl)benzene
CID 245020
Benzene, 1,1'-[(1-phenylethylidene)bis(thio)]bis-
CID 4296225
4-Biphenylyl phenyl sulfide
CID 4387159

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene?
The IUPAC name of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene (CID 154706960) is 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene?
The canonical SMILES for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene is Fc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene?
The InChIKey is MMDCOXYROYXCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FS2/c21-17-13-11-16(12-14-17)20(23-19-9-5-2-6-10-19)15-22-18-7-3-1-4-8-18/h1-14,20H,15H2.
What are the key properties of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene?
1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene has a molecular weight of 340.49 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-fluorobenzene is sourced from PubChem (CID 154706960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).