tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol

C22H26F3NO4S — CID 143864070

IUPACtert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol
SMILESCC(C)(C)OC(=O)COCC1COc2ccccc2N1.FC(F)(F)c1ccccc1S
InChIInChI=1S/C15H21NO4.C7H5F3S/c1-15(2,3)20-14(17)10-18-8-11-9-19-13-7-5-4-6-12(13)16-11;8-7(9,10)5-3-1-2-4-6(5)11/h4-7,11,16H,8-10H2,1-3H3;1-4,11H
InChIKeyUTPKPBYCIGBBLN-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol

tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol (PubChem CID 143864070) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol
PubChem CID143864070
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Nametert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol
SMILESCC(C)(C)OC(=O)COCC1COc2ccccc2N1.FC(F)(F)c1ccccc1S
InChIInChI=1S/C15H21NO4.C7H5F3S/c1-15(2,3)20-14(17)10-18-8-11-9-19-13-7-5-4-6-12(13)16-11;8-7(9,10)5-3-1-2-4-6(5)11/h4-7,11,16H,8-10H2,1-3H3;1-4,11H
InChIKeyUTPKPBYCIGBBLN-UHFFFAOYSA-N
XLogP5.21
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol?
The IUPAC name of tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol (CID 143864070) is tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol.
What is the SMILES notation for tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol?
The canonical SMILES for tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol is CC(C)(C)OC(=O)COCC1COc2ccccc2N1.FC(F)(F)c1ccccc1S.
What is the InChIKey of tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol?
The InChIKey is UTPKPBYCIGBBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C7H5F3S/c1-15(2,3)20-14(17)10-18-8-11-9-19-13-7-5-4-6-12(13)16-11;8-7(9,10)5-3-1-2-4-6(5)11/h4-7,11,16H,8-10H2,1-3H3;1-4,11H.
What are the key properties of tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol?
tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol has a molecular weight of 457.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethoxy)acetate;2-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 143864070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).