[1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol

C12H23NOS — CID 104961708

IUPAC[1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol
SMILESC[C@@H]1CN(CC2(CS)CCC2)C[C@H](C)O1
InChIInChI=1S/C12H23NOS/c1-10-6-13(7-11(2)14-10)8-12(9-15)4-3-5-12/h10-11,15H,3-9H2,1-2H3/t10-,11+
InChIKeyOEBFFZKYMNEIGH-PHIMTYICSA-N
MW229.39 g/mol
LogP2.20
Rot. Bonds3

About [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol

[1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol (PubChem CID 104961708) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol
PubChem CID104961708
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name[1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol
SMILESC[C@@H]1CN(CC2(CS)CCC2)C[C@H](C)O1
InChIInChI=1S/C12H23NOS/c1-10-6-13(7-11(2)14-10)8-12(9-15)4-3-5-12/h10-11,15H,3-9H2,1-2H3/t10-,11+
InChIKeyOEBFFZKYMNEIGH-PHIMTYICSA-N
XLogP2.20
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-4-[[1-(bromomethyl)cyclohexyl]methyl]-2,6-dimethylmorpholine
CID 104959997
[1-[(2,6-dimethylmorpholin-4-yl)methyl]cyclopropyl]methanol;ethane
CID 177216803
N-[[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]oxan-3-yl]methyl]ethanamine
CID 104960751
1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol
CID 106674387
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]oxane-3-carbaldehyde
CID 104960586
ethane;(2S,6R)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2,6-dimethylmorpholine
CID 177009766
(2,6-dimethylmorpholin-4-yl)methanethiol
CID 90819554
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]oxan-3-yl]-N-methylmethanamine
CID 63740106
[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclohexyl]methanethiol
CID 115562971
[4-[[1-(hydroxymethyl)cycloheptyl]methyl]-6-methylmorpholin-2-yl]methanol
CID 102936478
2-[1-[(2,6-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
CID 65498498
[1-(azetidin-1-ylmethyl)cyclopentyl]methanethiol
CID 130548652

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol?
The IUPAC name of [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol (CID 104961708) is [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol.
What is the SMILES notation for [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol?
The canonical SMILES for [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol is C[C@@H]1CN(CC2(CS)CCC2)C[C@H](C)O1.
What is the InChIKey of [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol?
The InChIKey is OEBFFZKYMNEIGH-PHIMTYICSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10-6-13(7-11(2)14-10)8-12(9-15)4-3-5-12/h10-11,15H,3-9H2,1-2H3/t10-,11+.
What are the key properties of [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol?
[1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol has a molecular weight of 229.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]cyclobutyl]methanethiol is sourced from PubChem (CID 104961708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).