1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol

C13H21NO2S — CID 112501254

IUPAC1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol
SMILESCNCC(O)CSc1cc(C)c(C)cc1OC
InChIInChI=1S/C13H21NO2S/c1-9-5-12(16-4)13(6-10(9)2)17-8-11(15)7-14-3/h5-6,11,14-15H,7-8H2,1-4H3
InChIKeyBMSPHWUPMGSTSB-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.98
Rot. Bonds6

About 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol

1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol (PubChem CID 112501254) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol
PubChem CID112501254
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol
SMILESCNCC(O)CSc1cc(C)c(C)cc1OC
InChIInChI=1S/C13H21NO2S/c1-9-5-12(16-4)13(6-10(9)2)17-8-11(15)7-14-3/h5-6,11,14-15H,7-8H2,1-4H3
InChIKeyBMSPHWUPMGSTSB-UHFFFAOYSA-N
XLogP1.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxy-4,5-dimethylphenyl)sulfanylmethanol
CID 117033384
2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
CID 117034719
1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene
CID 117033356
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-6-methylphenol
CID 117301901
5-[1-hydroxy-2-(methylamino)ethyl]-4-methoxy-2-methylphenol
CID 117301897
1-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)ethanol
CID 117397134
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466
2-(4-methoxy-2,3,6-trimethylphenyl)-3-(methylamino)propan-1-ol
CID 116835551
1-(4-amino-3,5-dimethoxyphenyl)-2-(methylamino)ethanol
CID 117325570
1-(4-fluoro-5-methoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 84782753
3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol
CID 82849724
2-(2,5-dimethoxy-4-methylphenyl)-2-methoxy-N-methylethanamine
CID 112512367

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol (CID 112501254) is 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol is CNCC(O)CSc1cc(C)c(C)cc1OC.
What is the InChIKey of 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol?
The InChIKey is BMSPHWUPMGSTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9-5-12(16-4)13(6-10(9)2)17-8-11(15)7-14-3/h5-6,11,14-15H,7-8H2,1-4H3.
What are the key properties of 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol?
1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol has a molecular weight of 255.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol is sourced from PubChem (CID 112501254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).