1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene

C21H16F2S2 — CID 101499461

IUPAC1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene
SMILESC/C(Sc1ccc(F)cc1)=C(\Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H16F2S2/c1-15(24-19-11-7-17(22)8-12-19)21(16-5-3-2-4-6-16)25-20-13-9-18(23)10-14-20/h2-14H,1H3/b21-15+
InChIKeyWBHDUQVHMNNSKJ-RCCKNPSSSA-N
MW370.49 g/mol
LogP7.24
Rot. Bonds5

About 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene

1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene (PubChem CID 101499461) has the molecular formula C21H16F2S2 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene
PubChem CID101499461
Molecular FormulaC21H16F2S2
Molecular Weight370.49 g/mol
Exact Mass370.07
IUPAC Name1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene
SMILESC/C(Sc1ccc(F)cc1)=C(\Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H16F2S2/c1-15(24-19-11-7-17(22)8-12-19)21(16-5-3-2-4-6-16)25-20-13-9-18(23)10-14-20/h2-14H,1H3/b21-15+
InChIKeyWBHDUQVHMNNSKJ-RCCKNPSSSA-N
XLogP7.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Alpha,alpha-bis(phenylthio)toluene
CID 608010
(E)-2,4-difluoro-1-(4-(phenylsulfonyl)styryl)benzene
CID 16739334
2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
p-Bis((phenylthio)methyl)benzene
CID 611565
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
1,4-Difluoro-2-(1-(phenylsulfonyl)cyclohexyl)benzene
CID 44400878
4-Biphenylyl phenyl sulfide
CID 4387159
4-Fluorobenzyl phenyl sulfide
CID 2737284
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
Diphenyl(2,4,6-trimethylphenyl)sulfanium
CID 17834769
Benzene, 1,1'-[2-methyl-2-(phenylthio)cyclopropylidene]bis-
CID 609923
p-(Trifluoromethyl)phenyl p-tolyl sulfide
CID 10707001

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene (CID 101499461) is 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene is C/C(Sc1ccc(F)cc1)=C(\Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene?
The InChIKey is WBHDUQVHMNNSKJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H16F2S2/c1-15(24-19-11-7-17(22)8-12-19)21(16-5-3-2-4-6-16)25-20-13-9-18(23)10-14-20/h2-14H,1H3/b21-15+.
What are the key properties of 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene?
1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene has a molecular weight of 370.49 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(E)-1-(4-fluorophenyl)sulfanyl-1-phenylprop-1-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 101499461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).