1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene

C17H17FOS3 — CID 139340854

IUPAC1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
SMILESCOc1cccc(SC/C=C\SSCc2ccc(F)cc2)c1
InChIInChI=1S/C17H17FOS3/c1-19-16-4-2-5-17(12-16)20-10-3-11-21-22-13-14-6-8-15(18)9-7-14/h2-9,11-12H,10,13H2,1H3/b11-3-
InChIKeyVRKGGSSUBJSFFG-JYOAFUTRSA-N
MW352.52 g/mol
LogP6.02
Rot. Bonds8

About 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene

1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene (PubChem CID 139340854) has the molecular formula C17H17FOS3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
PubChem CID139340854
Molecular FormulaC17H17FOS3
Molecular Weight352.52 g/mol
Exact Mass352.04
IUPAC Name1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
SMILESCOc1cccc(SC/C=C\SSCc2ccc(F)cc2)c1
InChIInChI=1S/C17H17FOS3/c1-19-16-4-2-5-17(12-16)20-10-3-11-21-22-13-14-6-8-15(18)9-7-14/h2-9,11-12H,10,13H2,1H3/b11-3-
InChIKeyVRKGGSSUBJSFFG-JYOAFUTRSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340758
1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340755
1-fluoro-4-[(3-methoxyphenoxy)methyl]benzene
CID 59165653
1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340749
(Z)-2-fluoro-4-(3-methoxyphenyl)sulfanylbut-2-en-1-amine;hydrochloride
CID 66983268
2-(4-fluorophenyl)-2-(3-methoxyphenyl)sulfanylethanamine
CID 55015465
4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 107908839
3-[(3-methoxyphenyl)sulfanylmethyl]azetidine
CID 115070683
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
[2-methoxy-5-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 65338277
2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 62046322

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The IUPAC name of 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene (CID 139340854) is 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene.
What is the SMILES notation for 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The canonical SMILES for 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene is COc1cccc(SC/C=C\SSCc2ccc(F)cc2)c1.
What is the InChIKey of 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The InChIKey is VRKGGSSUBJSFFG-JYOAFUTRSA-N. The full InChI is InChI=1S/C17H17FOS3/c1-19-16-4-2-5-17(12-16)20-10-3-11-21-22-13-14-6-8-15(18)9-7-14/h2-9,11-12H,10,13H2,1H3/b11-3-.
What are the key properties of 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene has a molecular weight of 352.52 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene is sourced from PubChem (CID 139340854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).