tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate

C14H17NO3S — CID 86614510

IUPACtert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=S)COc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-14(2,3)18-13(16)8-15-10-6-4-5-7-11(10)17-9-12(15)19/h4-7H,8-9H2,1-3H3
InChIKeyOXYXTXOFIDUWLN-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate

tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate (PubChem CID 86614510) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate
PubChem CID86614510
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Nametert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=S)COc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-14(2,3)18-13(16)8-15-10-6-4-5-7-11(10)17-9-12(15)19/h4-7H,8-9H2,1-3H3
InChIKeyOXYXTXOFIDUWLN-UHFFFAOYSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate (CID 86614510) is tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate is CC(C)(C)OC(=O)CN1C(=S)COc2ccccc21.
What is the InChIKey of tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate?
The InChIKey is OXYXTXOFIDUWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2,3)18-13(16)8-15-10-6-4-5-7-11(10)17-9-12(15)19/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate?
tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate has a molecular weight of 279.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-sulfanylidene-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 86614510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).