4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol

C17H20O5S — CID 19981837

IUPAC4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol
SMILESCOc1ccc(OCC(O)CSc2ccc(O)cc2)cc1OC
InChIInChI=1S/C17H20O5S/c1-20-16-8-5-14(9-17(16)21-2)22-10-13(19)11-23-15-6-3-12(18)4-7-15/h3-9,13,18-19H,10-11H2,1-2H3
InChIKeyPNTDNPIBMILZFG-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.94
Rot. Bonds8

About 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol

4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol (PubChem CID 19981837) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol
PubChem CID19981837
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol
SMILESCOc1ccc(OCC(O)CSc2ccc(O)cc2)cc1OC
InChIInChI=1S/C17H20O5S/c1-20-16-8-5-14(9-17(16)21-2)22-10-13(19)11-23-15-6-3-12(18)4-7-15/h3-9,13,18-19H,10-11H2,1-2H3
InChIKeyPNTDNPIBMILZFG-UHFFFAOYSA-N
XLogP2.94
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-hydroxy-3-methoxypropyl)sulfanylphenol
CID 63930264
4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]sulfanylphenol
CID 19981788
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)sulfanylphenol
CID 19981814
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
1-(3-aminophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 62268494
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
5-[(2R)-2-hydroxyhexyl]sulfanyl-2-methoxyphenol
CID 170190980
1-(2,4-dimethoxyphenyl)-2-phenylsulfanylethanol
CID 65141920
1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
CID 70836912
1-(2-methoxyethoxy)-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 106992405
3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
CID 175056796
1-(4-methylphenoxy)-3-thiophen-3-ylsulfanylpropan-2-ol
CID 155719025

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol?
The IUPAC name of 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol (CID 19981837) is 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol is COc1ccc(OCC(O)CSc2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol?
The InChIKey is PNTDNPIBMILZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-20-16-8-5-14(9-17(16)21-2)22-10-13(19)11-23-15-6-3-12(18)4-7-15/h3-9,13,18-19H,10-11H2,1-2H3.
What are the key properties of 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol?
4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol has a molecular weight of 336.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol is sourced from PubChem (CID 19981837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).