1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene

C16H18O2S2 — CID 6422463

IUPAC1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene
SMILESCOc1ccc(CSSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C16H18O2S2/c1-17-15-7-3-13(4-8-15)11-19-20-12-14-5-9-16(18-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyLNAZHVACIOCJFA-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.79
Rot. Bonds7

About 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene

1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene (PubChem CID 6422463) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene
PubChem CID6422463
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene
SMILESCOc1ccc(CSSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C16H18O2S2/c1-17-15-7-3-13(4-8-15)11-19-20-12-14-5-9-16(18-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyLNAZHVACIOCJFA-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.79
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-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene?
The IUPAC name of 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene (CID 6422463) is 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene is COc1ccc(CSSCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene?
The InChIKey is LNAZHVACIOCJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-17-15-7-3-13(4-8-15)11-19-20-12-14-5-9-16(18-2)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene?
1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene has a molecular weight of 306.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(4-methoxyphenyl)methyldisulfanyl]methyl]benzene is sourced from PubChem (CID 6422463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).