[5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate

C16H17F3O4S2 — CID 134533835

IUPAC[5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)C(OOSC(F)(F)F)=CCCS2
InChIInChI=1S/C16H17F3O4S2/c1-15(2,3)14(20)21-10-6-7-13-11(9-10)12(5-4-8-24-13)22-23-25-16(17,18)19/h5-7,9H,4,8H2,1-3H3
InChIKeyKGLBDYDJQRIACU-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.59
Rot. Bonds4

About [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate

[5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate (PubChem CID 134533835) has the molecular formula C16H17F3O4S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate
PubChem CID134533835
Molecular FormulaC16H17F3O4S2
Molecular Weight394.44 g/mol
Exact Mass394.05
IUPAC Name[5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)C(OOSC(F)(F)F)=CCCS2
InChIInChI=1S/C16H17F3O4S2/c1-15(2,3)14(20)21-10-6-7-13-11(9-10)12(5-4-8-24-13)22-23-25-16(17,18)19/h5-7,9H,4,8H2,1-3H3
InChIKeyKGLBDYDJQRIACU-UHFFFAOYSA-N
XLogP5.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate (CID 134533835) is [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)C(OOSC(F)(F)F)=CCCS2.
What is the InChIKey of [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate?
The InChIKey is KGLBDYDJQRIACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4S2/c1-15(2,3)14(20)21-10-6-7-13-11(9-10)12(5-4-8-24-13)22-23-25-16(17,18)19/h5-7,9H,4,8H2,1-3H3.
What are the key properties of [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate?
[5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 394.44 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethylsulfanylperoxy)-2,3-dihydro-1-benzothiepin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134533835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).