1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene

C18H19FO2S3 — CID 70680967

IUPAC1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
SMILESCOc1ccc(CS(=O)CC=CSSCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FO2S3/c1-21-18-9-5-16(6-10-18)14-24(20)12-2-11-22-23-13-15-3-7-17(19)8-4-15/h2-11H,12-14H2,1H3
InChIKeyDLONVWQFLJKGHU-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.18
Rot. Bonds9

About 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene

1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene (PubChem CID 70680967) has the molecular formula C18H19FO2S3 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
PubChem CID70680967
Molecular FormulaC18H19FO2S3
Molecular Weight382.55 g/mol
Exact Mass382.05
IUPAC Name1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
SMILESCOc1ccc(CS(=O)CC=CSSCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FO2S3/c1-21-18-9-5-16(6-10-18)14-24(20)12-2-11-22-23-13-15-3-7-17(19)8-4-15/h2-11H,12-14H2,1H3
InChIKeyDLONVWQFLJKGHU-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
The IUPAC name of 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene (CID 70680967) is 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene.
What is the SMILES notation for 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
The canonical SMILES for 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene is COc1ccc(CS(=O)CC=CSSCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
The InChIKey is DLONVWQFLJKGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2S3/c1-21-18-9-5-16(6-10-18)14-24(20)12-2-11-22-23-13-15-3-7-17(19)8-4-15/h2-11H,12-14H2,1H3.
What are the key properties of 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene has a molecular weight of 382.55 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene is sourced from PubChem (CID 70680967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).