4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol

C22H28O5S — CID 130413017

IUPAC4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol
SMILESC=CCc1cc(OC)c(SC(C)C(OC)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H28O5S/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3
InChIKeyPLCATBXGHMVHBY-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.01
Rot. Bonds10

About 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol

4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol (PubChem CID 130413017) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol
PubChem CID130413017
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol
SMILESC=CCc1cc(OC)c(SC(C)C(OC)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H28O5S/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3
InChIKeyPLCATBXGHMVHBY-UHFFFAOYSA-N
XLogP5.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-prop-2-enylphenol;hydroiodide
CID 172782314
CID 69284850
CID 69284850
buta-1,3-diene;bis(2-methoxy-4-prop-2-enylphenol)
CID 175132786
2-methoxy-6-methyl-4-prop-2-enylphenol;2-methoxy-4-prop-2-enylphenol
CID 158780722
2-methoxy-1-prop-2-enoxy-4-prop-2-enylbenzene;2-methoxy-4-prop-2-enylphenol
CID 160676628
4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
CID 86343318
4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-2-methoxyphenol
CID 86343319
4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
butane;ethane;2-methoxy-4-(1-methoxyethyl)phenol;prop-1-ene
CID 143366244
1-deuteriooxy-2-methoxy-4-prop-2-enylbenzene
CID 123654669
2-methoxy-4-prop-2-enylphenol;propanimidamide
CID 174912037
2-methoxy-4-[1-methoxy-2-(2-methoxy-4-propylphenoxy)propyl]phenol
CID 15098594

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol?
The IUPAC name of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol (CID 130413017) is 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol is C=CCc1cc(OC)c(SC(C)C(OC)c2ccc(O)c(OC)c2)c(OC)c1.
What is the InChIKey of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol?
The InChIKey is PLCATBXGHMVHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3.
What are the key properties of 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol?
4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol has a molecular weight of 404.53 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethoxy-4-prop-2-enylphenyl)sulfanyl-1-methoxypropyl]-2-methoxyphenol is sourced from PubChem (CID 130413017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).