3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol

C12H19NO3S — CID 116835417

IUPAC3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol
SMILESCOc1cc(C(CN)CO)c(OC)cc1SC
InChIInChI=1S/C12H19NO3S/c1-15-10-5-12(17-3)11(16-2)4-9(10)8(6-13)7-14/h4-5,8,14H,6-7,13H2,1-3H3
InChIKeyZEFLWIOYPAXISZ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.46
Rot. Bonds6

About 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol

3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol (PubChem CID 116835417) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol
PubChem CID116835417
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol
SMILESCOc1cc(C(CN)CO)c(OC)cc1SC
InChIInChI=1S/C12H19NO3S/c1-15-10-5-12(17-3)11(16-2)4-9(10)8(6-13)7-14/h4-5,8,14H,6-7,13H2,1-3H3
InChIKeyZEFLWIOYPAXISZ-UHFFFAOYSA-N
XLogP1.46
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(2,5-dimethoxy-4-methylsulfanylphenyl)ethanol
CID 117360537
3-amino-2-(2-methoxy-4,5-dimethylphenyl)propan-1-ol
CID 82283929
3-amino-2-(5-chloro-2-methoxy-4-methylphenyl)propan-1-ol
CID 82288669
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
1-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)ethanol
CID 117397134
3-amino-2-(2,3-dimethoxyphenyl)propan-1-ol
CID 12814074
N'-(2,5-dimethoxy-4-methylsulfanylphenyl)methanediamine
CID 115225488
(2R)-3-amino-2-(3,4-dimethoxyphenyl)propan-1-ol
CID 95441222
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
2-(2-methoxy-4,5-dimethylphenyl)butan-1-ol
CID 82077689
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol?
The IUPAC name of 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol (CID 116835417) is 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol is COc1cc(C(CN)CO)c(OC)cc1SC.
What is the InChIKey of 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol?
The InChIKey is ZEFLWIOYPAXISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-15-10-5-12(17-3)11(16-2)4-9(10)8(6-13)7-14/h4-5,8,14H,6-7,13H2,1-3H3.
What are the key properties of 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol?
3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol has a molecular weight of 257.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 116835417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).