(5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol

C13H23NOS — CID 130413919

IUPAC(5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol
SMILESCC1(C)C2CC(N3CCOCC3)C1(CS)C2
InChIInChI=1S/C13H23NOS/c1-12(2)10-7-11(13(12,8-10)9-16)14-3-5-15-6-4-14/h10-11,16H,3-9H2,1-2H3
InChIKeyURDRZHXRBLBOLE-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.05
Rot. Bonds2

About (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol

(5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol (PubChem CID 130413919) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol.

Molecular Properties

Compound Name(5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol
PubChem CID130413919
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name(5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol
SMILESCC1(C)C2CC(N3CCOCC3)C1(CS)C2
InChIInChI=1S/C13H23NOS/c1-12(2)10-7-11(13(12,8-10)9-16)14-3-5-15-6-4-14/h10-11,16H,3-9H2,1-2H3
InChIKeyURDRZHXRBLBOLE-UHFFFAOYSA-N
XLogP2.05
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol with MolForge

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Related Compounds

(7,7-Dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl)methanethiol
CID 54754862
[(1R,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
CID 89601232
[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
CID 11680430
(1S,2R,4R)-(7,7-dimethyl-2-morpholinobicyclo[2.2.1]heptan-1-yl)methanethiol hydrochloride
CID 86687333
(7,7-Dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl)methanethiol;hydrochloride
CID 89612886
(2-Morpholin-4-yl-1-bicyclo[2.2.1]heptanyl)methanethiol
CID 89624454
[(4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
CID 130413925
(1-Ethyl-2,2,3-trimethyl-5-morpholin-4-ylcyclopentyl)methanethiol
CID 130413926
4-[2-Ethyl-3,3,4-trimethyl-2-(methylsulfanylmethyl)cyclopentyl]morpholine
CID 130413952
[(1S,2S,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
CID 101431292
[(2S)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
CID 102475961

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol?
The IUPAC name of (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol (CID 130413919) is (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol.
What is the SMILES notation for (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol?
The canonical SMILES for (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol is CC1(C)C2CC(N3CCOCC3)C1(CS)C2.
What is the InChIKey of (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol?
The InChIKey is URDRZHXRBLBOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-12(2)10-7-11(13(12,8-10)9-16)14-3-5-15-6-4-14/h10-11,16H,3-9H2,1-2H3.
What are the key properties of (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol?
(5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol has a molecular weight of 241.40 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-morpholin-4-yl-1-bicyclo[2.1.1]hexanyl)methanethiol is sourced from PubChem (CID 130413919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).