1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene

C13H15FS3 — CID 139340749

IUPAC1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene
SMILESC=CCSC/C=C\SSCc1ccc(F)cc1
InChIInChI=1S/C13H15FS3/c1-2-8-15-9-3-10-16-17-11-12-4-6-13(14)7-5-12/h2-7,10H,1,8-9,11H2/b10-3-
InChIKeyWMYAEUKPFJQUGR-KMKOMSMNSA-N
MW286.46 g/mol
LogP5.14
Rot. Bonds8

About 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene

1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene (PubChem CID 139340749) has the molecular formula C13H15FS3 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene
PubChem CID139340749
Molecular FormulaC13H15FS3
Molecular Weight286.46 g/mol
Exact Mass286.03
IUPAC Name1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene
SMILESC=CCSC/C=C\SSCc1ccc(F)cc1
InChIInChI=1S/C13H15FS3/c1-2-8-15-9-3-10-16-17-11-12-4-6-13(14)7-5-12/h2-7,10H,1,8-9,11H2/b10-3-
InChIKeyWMYAEUKPFJQUGR-KMKOMSMNSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The IUPAC name of 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene (CID 139340749) is 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene.
What is the SMILES notation for 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The canonical SMILES for 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene is C=CCSC/C=C\SSCc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The InChIKey is WMYAEUKPFJQUGR-KMKOMSMNSA-N. The full InChI is InChI=1S/C13H15FS3/c1-2-8-15-9-3-10-16-17-11-12-4-6-13(14)7-5-12/h2-7,10H,1,8-9,11H2/b10-3-.
What are the key properties of 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene?
1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene has a molecular weight of 286.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene is sourced from PubChem (CID 139340749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).