[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate

C13H14F3NOS2 — CID 72723348

IUPAC[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate
SMILESFC(F)(F)c1ccc(CSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H14F3NOS2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)17-5-7-18-8-6-17/h1-4H,5-9H2
InChIKeyABIOPDXWZHTDRG-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.56
Rot. Bonds2

About [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate

[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate (PubChem CID 72723348) has the molecular formula C13H14F3NOS2 and a molecular weight of 321.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate
PubChem CID72723348
Molecular FormulaC13H14F3NOS2
Molecular Weight321.39 g/mol
Exact Mass321.05
IUPAC Name[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate
SMILESFC(F)(F)c1ccc(CSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H14F3NOS2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)17-5-7-18-8-6-17/h1-4H,5-9H2
InChIKeyABIOPDXWZHTDRG-UHFFFAOYSA-N
XLogP3.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate (CID 72723348) is [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate is FC(F)(F)c1ccc(CSC(=S)N2CCOCC2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate?
The InChIKey is ABIOPDXWZHTDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)17-5-7-18-8-6-17/h1-4H,5-9H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate?
[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate has a molecular weight of 321.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate is sourced from PubChem (CID 72723348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).