1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol

C13H20O3S — CID 65131405

IUPAC1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol
SMILESCOc1ccc(C(O)CSC(C)C)c(OC)c1
InChIInChI=1S/C13H20O3S/c1-9(2)17-8-12(14)11-6-5-10(15-3)7-13(11)16-4/h5-7,9,12,14H,8H2,1-4H3
InChIKeyWIUQQXGUTGXPFV-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.88
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol

1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol (PubChem CID 65131405) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol
PubChem CID65131405
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol
SMILESCOc1ccc(C(O)CSC(C)C)c(OC)c1
InChIInChI=1S/C13H20O3S/c1-9(2)17-8-12(14)11-6-5-10(15-3)7-13(11)16-4/h5-7,9,12,14H,8H2,1-4H3
InChIKeyWIUQQXGUTGXPFV-UHFFFAOYSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-phenylsulfanylethanol
CID 65141920
1-(2,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61088835
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
1-(2,4-dimethoxyphenyl)-3-methylpentan-1-ol
CID 65150825
2-butan-2-ylsulfanyl-1-(2,5-dimethoxyphenyl)ethanol
CID 65136288
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
1-(2,4-dimethoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816972
4-amino-1-(2,4-dimethoxyphenyl)butan-1-ol
CID 112507580
1-(2,4-dimethoxyphenyl)-3-methylhexan-1-ol
CID 65150827
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
1-(2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 62537327

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol (CID 65131405) is 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol is COc1ccc(C(O)CSC(C)C)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol?
The InChIKey is WIUQQXGUTGXPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-9(2)17-8-12(14)11-6-5-10(15-3)7-13(11)16-4/h5-7,9,12,14H,8H2,1-4H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol?
1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol has a molecular weight of 256.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanol is sourced from PubChem (CID 65131405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).