3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine

C9H16F3NS — CID 176871810

IUPAC3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine
SMILESCC(C)N1C(C)CSCC1C(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-6(2)13-7(3)4-14-5-8(13)9(10,11)12/h6-8H,4-5H2,1-3H3
InChIKeyRJAFKEBOSSNCFG-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.76
Rot. Bonds1

About 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine

3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine (PubChem CID 176871810) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine
PubChem CID176871810
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine
SMILESCC(C)N1C(C)CSCC1C(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-6(2)13-7(3)4-14-5-8(13)9(10,11)12/h6-8H,4-5H2,1-3H3
InChIKeyRJAFKEBOSSNCFG-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine?
The IUPAC name of 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine (CID 176871810) is 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine.
What is the SMILES notation for 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine?
The canonical SMILES for 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine is CC(C)N1C(C)CSCC1C(F)(F)F.
What is the InChIKey of 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine?
The InChIKey is RJAFKEBOSSNCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-6(2)13-7(3)4-14-5-8(13)9(10,11)12/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine?
3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine has a molecular weight of 227.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-5-(trifluoromethyl)thiomorpholine is sourced from PubChem (CID 176871810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).