methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate

C13H17F3NO2PS — CID 139311346

IUPACmethyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(F)(F)F)CC=C1NSC(C)(C)P
InChIInChI=1S/C13H17F3NO2PS/c1-12(2,20)21-17-10-7-5-8(13(14,15)16)4-6-9(10)11(18)19-3/h4,6-7,17H,5,20H2,1-3H3
InChIKeyMZJMISVLFICJPD-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.71
Rot. Bonds4

About methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate

methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 139311346) has the molecular formula C13H17F3NO2PS and a molecular weight of 339.32 g/mol. Its IUPAC name is methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate
PubChem CID139311346
Molecular FormulaC13H17F3NO2PS
Molecular Weight339.32 g/mol
Exact Mass339.07
IUPAC Namemethyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(F)(F)F)CC=C1NSC(C)(C)P
InChIInChI=1S/C13H17F3NO2PS/c1-12(2,20)21-17-10-7-5-8(13(14,15)16)4-6-9(10)11(18)19-3/h4,6-7,17H,5,20H2,1-3H3
InChIKeyMZJMISVLFICJPD-UHFFFAOYSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate with MolForge

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Related Compounds

Methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143307115

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate (CID 139311346) is methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate is COC(=O)C1=CC=C(C(F)(F)F)CC=C1NSC(C)(C)P.
What is the InChIKey of methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is MZJMISVLFICJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3NO2PS/c1-12(2,20)21-17-10-7-5-8(13(14,15)16)4-6-9(10)11(18)19-3/h4,6-7,17H,5,20H2,1-3H3.
What are the key properties of methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate?
methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 339.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 139311346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).