1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene

C19H22O2S3 — CID 70687330

IUPAC1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene
SMILESCOc1ccc(CSCC=CSSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O2S3/c1-20-18-8-4-16(5-9-18)14-22-12-3-13-23-24-15-17-6-10-19(21-2)11-7-17/h3-11,13H,12,14-15H2,1-2H3
InChIKeyUJPVVPSYUJFMCH-UHFFFAOYSA-N
MW378.58 g/mol
LogP6.03
Rot. Bonds10

About 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene

1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene (PubChem CID 70687330) has the molecular formula C19H22O2S3 and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene
PubChem CID70687330
Molecular FormulaC19H22O2S3
Molecular Weight378.58 g/mol
Exact Mass378.08
IUPAC Name1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene
SMILESCOc1ccc(CSCC=CSSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O2S3/c1-20-18-8-4-16(5-9-18)14-22-12-3-13-23-24-15-17-6-10-19(21-2)11-7-17/h3-11,13H,12,14-15H2,1-2H3
InChIKeyUJPVVPSYUJFMCH-UHFFFAOYSA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 56.03
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'}

Analyze 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene?
The IUPAC name of 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene (CID 70687330) is 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene?
The canonical SMILES for 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene is COc1ccc(CSCC=CSSCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene?
The InChIKey is UJPVVPSYUJFMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S3/c1-20-18-8-4-16(5-9-18)14-22-12-3-13-23-24-15-17-6-10-19(21-2)11-7-17/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of 1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene?
1-methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene has a molecular weight of 378.58 g/mol, XLogP of 6.03, 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)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene is sourced from PubChem (CID 70687330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).