3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine

C13H16F3NS — CID 66228533

IUPAC3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine
SMILESCC1(C)CSCC(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H16F3NS/c1-12(2)8-18-7-11(17-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,11,17H,7-8H2,1-2H3
InChIKeySGTSDJMEXNSMQN-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.86
Rot. Bonds1

About 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine

3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine (PubChem CID 66228533) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine.

Molecular Properties

Compound Name3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine
PubChem CID66228533
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine
SMILESCC1(C)CSCC(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H16F3NS/c1-12(2)8-18-7-11(17-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,11,17H,7-8H2,1-2H3
InChIKeySGTSDJMEXNSMQN-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine?
The IUPAC name of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine (CID 66228533) is 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine.
What is the SMILES notation for 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine?
The canonical SMILES for 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine is CC1(C)CSCC(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine?
The InChIKey is SGTSDJMEXNSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c1-12(2)8-18-7-11(17-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,11,17H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine?
3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine has a molecular weight of 275.34 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine is sourced from PubChem (CID 66228533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).