2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol

C12H19NO2S — CID 66171306

IUPAC2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
SMILESCSc1ccc(CNCC(C)(O)CO)cc1
InChIInChI=1S/C12H19NO2S/c1-12(15,9-14)8-13-7-10-3-5-11(16-2)6-4-10/h3-6,13-15H,7-9H2,1-2H3
InChIKeyVKEWPHUGTBLMGH-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.24
Rot. Bonds6

About 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol

2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol (PubChem CID 66171306) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
PubChem CID66171306
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
SMILESCSc1ccc(CNCC(C)(O)CO)cc1
InChIInChI=1S/C12H19NO2S/c1-12(15,9-14)8-13-7-10-3-5-11(16-2)6-4-10/h3-6,13-15H,7-9H2,1-2H3
InChIKeyVKEWPHUGTBLMGH-UHFFFAOYSA-N
XLogP1.24
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 66170449
2-methoxy-2-methyl-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 115656215
3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170453
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
N,N,2,2-tetramethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
CID 28613557
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169664
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66168561
N-tert-butyl-2-[(4-methylsulfanylphenyl)methylamino]acetamide
CID 47124680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol?
The IUPAC name of 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol (CID 66171306) is 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol is CSc1ccc(CNCC(C)(O)CO)cc1.
What is the InChIKey of 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol?
The InChIKey is VKEWPHUGTBLMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(15,9-14)8-13-7-10-3-5-11(16-2)6-4-10/h3-6,13-15H,7-9H2,1-2H3.
What are the key properties of 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol?
2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol has a molecular weight of 241.36 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 66171306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).