(1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane

C15H21FN2OS — CID 167620692

IUPAC(1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane
SMILESCC(C)(C)NC[C@H](O)c1ccc2cccc(F)c2n1.S
InChIInChI=1S/C15H19FN2O.H2S/c1-15(2,3)17-9-13(19)12-8-7-10-5-4-6-11(16)14(10)18-12;/h4-8,13,17,19H,9H2,1-3H3;1H2/t13-;/m0./s1
InChIKeyMJXNZWFCOATQFQ-ZOWNYOTGSA-N
MW296.41 g/mol
LogP2.91
Rot. Bonds3

About (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane

(1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane (PubChem CID 167620692) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane.

Molecular Properties

Compound Name(1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane
PubChem CID167620692
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name(1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane
SMILESCC(C)(C)NC[C@H](O)c1ccc2cccc(F)c2n1.S
InChIInChI=1S/C15H19FN2O.H2S/c1-15(2,3)17-9-13(19)12-8-7-10-5-4-6-11(16)14(10)18-12;/h4-8,13,17,19H,9H2,1-3H3;1H2/t13-;/m0./s1
InChIKeyMJXNZWFCOATQFQ-ZOWNYOTGSA-N
XLogP2.91
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.91
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-(8-fluoroquinolin-2-yl)ethanol;sulfane?
The IUPAC name of (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane (CID 167620692) is (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane.
What is the SMILES notation for (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane?
The canonical SMILES for (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane is CC(C)(C)NC[C@H](O)c1ccc2cccc(F)c2n1.S.
What is the InChIKey of (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane?
The InChIKey is MJXNZWFCOATQFQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19FN2O.H2S/c1-15(2,3)17-9-13(19)12-8-7-10-5-4-6-11(16)14(10)18-12;/h4-8,13,17,19H,9H2,1-3H3;1H2/t13-;/m0./s1.
What are the key properties of (1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane?
(1S)-2-(tert-butylamino)-1-(8-fluoroquinolin-2-yl)ethanol;sulfane has a molecular weight of 296.41 g/mol, XLogP of 2.91, 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-(8-fluoroquinolin-2-yl)ethanol;sulfane is sourced from PubChem (CID 167620692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).