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

C19H22O3S3 — CID 70683086

IUPAC1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
SMILESCOc1ccc(CSSC=CCS(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O3S3/c1-21-18-8-4-16(5-9-18)14-24-23-12-3-13-25(20)15-17-6-10-19(22-2)11-7-17/h3-12H,13-15H2,1-2H3
InChIKeyWVJMPUWJWCALBP-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.05
Rot. Bonds10

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

1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene (PubChem CID 70683086) has the molecular formula C19H22O3S3 and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
PubChem CID70683086
Molecular FormulaC19H22O3S3
Molecular Weight394.58 g/mol
Exact Mass394.07
IUPAC Name1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
SMILESCOc1ccc(CSSC=CCS(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O3S3/c1-21-18-8-4-16(5-9-18)14-24-23-12-3-13-25(20)15-17-6-10-19(22-2)11-7-17/h3-12H,13-15H2,1-2H3
InChIKeyWVJMPUWJWCALBP-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
The IUPAC name of 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene (CID 70683086) is 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
The canonical SMILES for 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene is COc1ccc(CSSC=CCS(=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
The InChIKey is WVJMPUWJWCALBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S3/c1-21-18-8-4-16(5-9-18)14-24-23-12-3-13-25(20)15-17-6-10-19(22-2)11-7-17/h3-12H,13-15H2,1-2H3.
What are the key properties of 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene?
1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene has a molecular weight of 394.58 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene is sourced from PubChem (CID 70683086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).