2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol

C13H20O4S2 — CID 102497342

IUPAC2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol
SMILESCOc1ccc(C(SCCO)SCCO)c(OC)c1
InChIInChI=1S/C13H20O4S2/c1-16-10-3-4-11(12(9-10)17-2)13(18-7-5-14)19-8-6-15/h3-4,9,13-15H,5-8H2,1-2H3
InChIKeyWXZKUMWFBOQLPF-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.15
Rot. Bonds9

About 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol

2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol (PubChem CID 102497342) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol
PubChem CID102497342
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Name2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol
SMILESCOc1ccc(C(SCCO)SCCO)c(OC)c1
InChIInChI=1S/C13H20O4S2/c1-16-10-3-4-11(12(9-10)17-2)13(18-7-5-14)19-8-6-15/h3-4,9,13-15H,5-8H2,1-2H3
InChIKeyWXZKUMWFBOQLPF-UHFFFAOYSA-N
XLogP2.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2,4-dimethoxyphenyl)butan-1-ol
CID 116861411
1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol
CID 65131405
2-amino-2-(2,4-dimethoxyphenyl)ethanol;hydrochloride
CID 162344444
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
4-(2,4-dimethoxyphenyl)-4-(methylamino)butan-1-ol
CID 116952940
3-[[2-amino-1-(2,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
CID 83176320
1-(2,4-dimethoxyphenyl)-2-methylprop-2-en-1-amine
CID 105005449
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
(4R)-4-amino-4-(2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171200259

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol (CID 102497342) is 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol is COc1ccc(C(SCCO)SCCO)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
The InChIKey is WXZKUMWFBOQLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S2/c1-16-10-3-4-11(12(9-10)17-2)13(18-7-5-14)19-8-6-15/h3-4,9,13-15H,5-8H2,1-2H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol has a molecular weight of 304.43 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol is sourced from PubChem (CID 102497342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).