(1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane

C12H22N2OS — CID 157303923

IUPAC(1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane
SMILESCc1ccc([C@@H](O)CNC(C)(C)C)nc1.S
InChIInChI=1S/C12H20N2O.H2S/c1-9-5-6-10(13-7-9)11(15)8-14-12(2,3)4;/h5-7,11,14-15H,8H2,1-4H3;1H2/t11-;/m0./s1
InChIKeyBCFLUKUGMIXPSC-MERQFXBCSA-N
MW242.39 g/mol
LogP1.92
Rot. Bonds3

About (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane

(1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane (PubChem CID 157303923) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane.

Molecular Properties

Compound Name(1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane
PubChem CID157303923
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name(1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane
SMILESCc1ccc([C@@H](O)CNC(C)(C)C)nc1.S
InChIInChI=1S/C12H20N2O.H2S/c1-9-5-6-10(13-7-9)11(15)8-14-12(2,3)4;/h5-7,11,14-15H,8H2,1-4H3;1H2/t11-;/m0./s1
InChIKeyBCFLUKUGMIXPSC-MERQFXBCSA-N
XLogP1.92
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane?
The IUPAC name of (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane (CID 157303923) is (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane.
What is the SMILES notation for (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane?
The canonical SMILES for (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane is Cc1ccc([C@@H](O)CNC(C)(C)C)nc1.S.
What is the InChIKey of (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane?
The InChIKey is BCFLUKUGMIXPSC-MERQFXBCSA-N. The full InChI is InChI=1S/C12H20N2O.H2S/c1-9-5-6-10(13-7-9)11(15)8-14-12(2,3)4;/h5-7,11,14-15H,8H2,1-4H3;1H2/t11-;/m0./s1.
What are the key properties of (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane?
(1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane has a molecular weight of 242.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(tert-butylamino)-1-(5-methyl-2-pyridinyl)ethanol;sulfane is sourced from PubChem (CID 157303923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).