[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate

C15H18F3NO4S — CID 57114503

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate
SMILESCC(=O)OSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4S/c1-9(20)23-24-8-10-7-11(15(16,17)18)5-6-12(10)19-13(21)22-14(2,3)4/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyDELIPUZPNBNMLY-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.76
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate (PubChem CID 57114503) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate
PubChem CID57114503
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate
SMILESCC(=O)OSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4S/c1-9(20)23-24-8-10-7-11(15(16,17)18)5-6-12(10)19-13(21)22-14(2,3)4/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyDELIPUZPNBNMLY-UHFFFAOYSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate (CID 57114503) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate is CC(=O)OSCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate?
The InChIKey is DELIPUZPNBNMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-9(20)23-24-8-10-7-11(15(16,17)18)5-6-12(10)19-13(21)22-14(2,3)4/h5-7H,8H2,1-4H3,(H,19,21).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate has a molecular weight of 365.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate is sourced from PubChem (CID 57114503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).