(2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione

C8H12F3NOS — CID 95970457

IUPAC(2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione
SMILESCC(C)[C@@H]1O[C@H](C(F)(F)F)CNC1=S
InChIInChI=1S/C8H12F3NOS/c1-4(2)6-7(14)12-3-5(13-6)8(9,10)11/h4-6H,3H2,1-2H3,(H,12,14)/t5-,6-/m0/s1
InChIKeySKMBYDUGLMPKMN-WDSKDSINSA-N
MW227.25 g/mol
LogP1.89
Rot. Bonds1

About (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione

(2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione (PubChem CID 95970457) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione.

Molecular Properties

Compound Name(2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione
PubChem CID95970457
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name(2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione
SMILESCC(C)[C@@H]1O[C@H](C(F)(F)F)CNC1=S
InChIInChI=1S/C8H12F3NOS/c1-4(2)6-7(14)12-3-5(13-6)8(9,10)11/h4-6H,3H2,1-2H3,(H,12,14)/t5-,6-/m0/s1
InChIKeySKMBYDUGLMPKMN-WDSKDSINSA-N
XLogP1.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione
CID 95970456
(2S,6S)-2-methyl-6-(trifluoromethyl)morpholine-3-thione
CID 95970437
5-propan-2-yl-2-(trifluoromethyl)-2,3-dihydrofuran
CID 162563755
3-ethyl-2-methyl-6-(trifluoromethyl)morpholine
CID 131021253
2-(2,2-dimethylpropyl)-6-(trifluoromethyl)morpholine
CID 107155091
2-methyl-4-(trifluoromethyl)oxetane
CID 162568381
[(6R)-6-(trifluoromethyl)morpholin-2-yl]methanol
CID 139358124
4-propan-2-yl-2-(trifluoromethyl)oxane
CID 137391799
5-tert-butyl-2-(trifluoromethyl)morpholine
CID 127013515
(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octane-2-thione
CID 91886205
8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine
CID 169122155
(2R,4S)-2-propan-2-yl-4-(trifluoromethyl)pyrrolidine
CID 96744744

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione?
The IUPAC name of (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione (CID 95970457) is (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione.
What is the SMILES notation for (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione?
The canonical SMILES for (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione is CC(C)[C@@H]1O[C@H](C(F)(F)F)CNC1=S.
What is the InChIKey of (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione?
The InChIKey is SKMBYDUGLMPKMN-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12F3NOS/c1-4(2)6-7(14)12-3-5(13-6)8(9,10)11/h4-6H,3H2,1-2H3,(H,12,14)/t5-,6-/m0/s1.
What are the key properties of (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione?
(2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione has a molecular weight of 227.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-propan-2-yl-6-(trifluoromethyl)morpholine-3-thione is sourced from PubChem (CID 95970457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).