(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol

C13H22N2OS — CID 103955147

IUPAC(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol
SMILESCCC(CSC)N(C)c1cc([C@H](C)O)ccn1
InChIInChI=1S/C13H22N2OS/c1-5-12(9-17-4)15(3)13-8-11(10(2)16)6-7-14-13/h6-8,10,12,16H,5,9H2,1-4H3/t10-,12?/m0/s1
InChIKeyYDEBFWGRBRWUIU-NUHJPDEHSA-N
MW254.40 g/mol
LogP2.71
Rot. Bonds6

About (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol

(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol (PubChem CID 103955147) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol
PubChem CID103955147
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol
SMILESCCC(CSC)N(C)c1cc([C@H](C)O)ccn1
InChIInChI=1S/C13H22N2OS/c1-5-12(9-17-4)15(3)13-8-11(10(2)16)6-7-14-13/h6-8,10,12,16H,5,9H2,1-4H3/t10-,12?/m0/s1
InChIKeyYDEBFWGRBRWUIU-NUHJPDEHSA-N
XLogP2.71
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol?
The IUPAC name of (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol (CID 103955147) is (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol.
What is the SMILES notation for (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol?
The canonical SMILES for (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol is CCC(CSC)N(C)c1cc([C@H](C)O)ccn1.
What is the InChIKey of (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol?
The InChIKey is YDEBFWGRBRWUIU-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-5-12(9-17-4)15(3)13-8-11(10(2)16)6-7-14-13/h6-8,10,12,16H,5,9H2,1-4H3/t10-,12?/m0/s1.
What are the key properties of (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol?
(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol has a molecular weight of 254.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol is sourced from PubChem (CID 103955147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).