1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene

C14H18O2S3 — CID 70685172

IUPAC1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene
SMILESC=CCSSC=CCS(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C14H18O2S3/c1-3-9-17-18-10-4-11-19(15)12-13-5-7-14(16-2)8-6-13/h3-8,10H,1,9,11-12H2,2H3
InChIKeyLAZTYGPMPXTLAJ-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.03
Rot. Bonds9

About 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene

1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene (PubChem CID 70685172) has the molecular formula C14H18O2S3 and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene
PubChem CID70685172
Molecular FormulaC14H18O2S3
Molecular Weight314.50 g/mol
Exact Mass314.05
IUPAC Name1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene
SMILESC=CCSSC=CCS(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C14H18O2S3/c1-3-9-17-18-10-4-11-19(15)12-13-5-7-14(16-2)8-6-13/h3-8,10H,1,9,11-12H2,2H3
InChIKeyLAZTYGPMPXTLAJ-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340850
1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340755
bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
CID 175504393
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
1-(1-deuterioprop-2-enyl)-4-methoxybenzene
CID 131851779
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
(4-methoxyphenyl)methyl-dimethyl-prop-2-enylazanium iodide
CID 11325061
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
benzyl-[(4-methoxyphenyl)methyl]-methylidene-λ4-sulfane
CID 100953226
1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene
CID 71699230

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene?
The IUPAC name of 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene (CID 70685172) is 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene?
The canonical SMILES for 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene is C=CCSSC=CCS(=O)Cc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene?
The InChIKey is LAZTYGPMPXTLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S3/c1-3-9-17-18-10-4-11-19(15)12-13-5-7-14(16-2)8-6-13/h3-8,10H,1,9,11-12H2,2H3.
What are the key properties of 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene?
1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene has a molecular weight of 314.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene is sourced from PubChem (CID 70685172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).