4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane

C24H38O5S2 — CID 143642208

IUPAC4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane
SMILESCOc1cc(CCCOS(C)(C)CCCc2ccc(O)c(OC)c2)ccc1O.CSC
InChIInChI=1S/C22H32O5S.C2H6S/c1-25-21-15-17(9-11-19(21)23)7-5-13-27-28(3,4)14-6-8-18-10-12-20(24)22(16-18)26-2;1-3-2/h9-12,15-16,23-24H,5-8,13-14H2,1-4H3;1-2H3
InChIKeyVEBWVBQBTWGTIS-UHFFFAOYSA-N
MW470.70 g/mol
LogP5.66
Rot. Bonds11

About 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane

4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane (PubChem CID 143642208) has the molecular formula C24H38O5S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane.

Molecular Properties

Compound Name4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane
PubChem CID143642208
Molecular FormulaC24H38O5S2
Molecular Weight470.70 g/mol
Exact Mass470.22
IUPAC Name4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane
SMILESCOc1cc(CCCOS(C)(C)CCCc2ccc(O)c(OC)c2)ccc1O.CSC
InChIInChI=1S/C22H32O5S.C2H6S/c1-25-21-15-17(9-11-19(21)23)7-5-13-27-28(3,4)14-6-8-18-10-12-20(24)22(16-18)26-2;1-3-2/h9-12,15-16,23-24H,5-8,13-14H2,1-4H3;1-2H3
InChIKeyVEBWVBQBTWGTIS-UHFFFAOYSA-N
XLogP5.66
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane with MolForge

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Related Compounds

4-[3-(2-hydroxyethoxy)propyl]-2-methoxyphenol
CID 11356573
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-[(2S)-2-amino-2-tritioethyl]-2-methoxyphenol
CID 10845923
ethane;2-methoxy-4-propylphenol
CID 144852330
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
4-(aminomethyl)-2-methoxyphenol;hydrobromide
CID 68756614
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
2-methoxy-4-[3-(3-piperidin-1-ylpropoxy)propyl]phenol
CID 11978505
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane?
The IUPAC name of 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane (CID 143642208) is 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane.
What is the SMILES notation for 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane?
The canonical SMILES for 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane is COc1cc(CCCOS(C)(C)CCCc2ccc(O)c(OC)c2)ccc1O.CSC.
What is the InChIKey of 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane?
The InChIKey is VEBWVBQBTWGTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5S.C2H6S/c1-25-21-15-17(9-11-19(21)23)7-5-13-27-28(3,4)14-6-8-18-10-12-20(24)22(16-18)26-2;1-3-2/h9-12,15-16,23-24H,5-8,13-14H2,1-4H3;1-2H3.
What are the key properties of 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane?
4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane has a molecular weight of 470.70 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl-dimethyl-λ4-sulfanyl]oxypropyl]-2-methoxyphenol;methylsulfanylmethane is sourced from PubChem (CID 143642208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).