tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate

C14H13NO4S — CID 164822951

IUPACtert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(SC#N)Oc2ccccc2C1=O
InChIInChI=1S/C14H13NO4S/c1-13(2,3)19-12(17)14(20-8-15)11(16)9-6-4-5-7-10(9)18-14/h4-7H,1-3H3/t14-/m0/s1
InChIKeySVFPWHXTFKXCBH-AWEZNQCLSA-N
MW291.33 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate

tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate (PubChem CID 164822951) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate
PubChem CID164822951
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Nametert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(SC#N)Oc2ccccc2C1=O
InChIInChI=1S/C14H13NO4S/c1-13(2,3)19-12(17)14(20-8-15)11(16)9-6-4-5-7-10(9)18-14/h4-7H,1-3H3/t14-/m0/s1
InChIKeySVFPWHXTFKXCBH-AWEZNQCLSA-N
XLogP2.51
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate (CID 164822951) is tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate is CC(C)(C)OC(=O)[C@]1(SC#N)Oc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate?
The InChIKey is SVFPWHXTFKXCBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-13(2,3)19-12(17)14(20-8-15)11(16)9-6-4-5-7-10(9)18-14/h4-7H,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate?
tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-oxo-2-thiocyanato-1-benzofuran-2-carboxylate is sourced from PubChem (CID 164822951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).