2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol

C8H19NO2S — CID 66169425

IUPAC2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol
SMILESCSCCCNCC(C)(O)CO
InChIInChI=1S/C8H19NO2S/c1-8(11,7-10)6-9-4-3-5-12-2/h9-11H,3-7H2,1-2H3
InChIKeyZEFHFJSTEBSGFE-UHFFFAOYSA-N
MW193.31 g/mol
LogP0.07
Rot. Bonds7

About 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol

2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol (PubChem CID 66169425) has the molecular formula C8H19NO2S and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol
PubChem CID66169425
Molecular FormulaC8H19NO2S
Molecular Weight193.31 g/mol
Exact Mass193.11
IUPAC Name2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol
SMILESCSCCCNCC(C)(O)CO
InChIInChI=1S/C8H19NO2S/c1-8(11,7-10)6-9-4-3-5-12-2/h9-11H,3-7H2,1-2H3
InChIKeyZEFHFJSTEBSGFE-UHFFFAOYSA-N
XLogP0.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-methylsulfanylpropylamino)pentan-2-ol
CID 106290245
3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
CID 79355887
2,2-dimethyl-N-(3-methylsulfanylpropyl)butan-1-amine
CID 103699635
3-[2-(tert-butylamino)ethylamino]-2-methylpropane-1,2-diol
CID 107445809
3-[(3-methoxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
CID 103033421
methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
CID 79623355
4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile
CID 66186694
3-(2-cyclopropylethylamino)-2-methylpropane-1,2-diol
CID 66186922
2,2-dimethyl-3-(4-methylsulfanylbutylamino)propanamide
CID 106275046
3-[2-(2-hydroxyethoxy)ethylamino]-2-methylpropane-1,2-diol
CID 66186020
5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
CID 106246917
1-(2-fluoroethylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246870

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol?
The IUPAC name of 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol (CID 66169425) is 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol?
The canonical SMILES for 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol is CSCCCNCC(C)(O)CO.
What is the InChIKey of 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol?
The InChIKey is ZEFHFJSTEBSGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2S/c1-8(11,7-10)6-9-4-3-5-12-2/h9-11H,3-7H2,1-2H3.
What are the key properties of 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol?
2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol has a molecular weight of 193.31 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol is sourced from PubChem (CID 66169425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).