7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine

C12H8FN2O2S- — CID 88513124

IUPAC7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine
SMILESC#CCC1c2cc(N=C=S)c(F)cc2OCN1[O-]
InChIInChI=1S/C12H8FN2O2S/c1-2-3-11-8-4-10(14-6-18)9(13)5-12(8)17-7-15(11)16/h1,4-5,11H,3,7H2/q-1
InChIKeyRSEKUQWMSDXSKY-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.77
Rot. Bonds2

About 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine

7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 88513124) has the molecular formula C12H8FN2O2S- and a molecular weight of 263.27 g/mol. Its IUPAC name is 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine
PubChem CID88513124
Molecular FormulaC12H8FN2O2S-
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine
SMILESC#CCC1c2cc(N=C=S)c(F)cc2OCN1[O-]
InChIInChI=1S/C12H8FN2O2S/c1-2-3-11-8-4-10(14-6-18)9(13)5-12(8)17-7-15(11)16/h1,4-5,11H,3,7H2/q-1
InChIKeyRSEKUQWMSDXSKY-UHFFFAOYSA-N
XLogP2.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine (CID 88513124) is 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine is C#CCC1c2cc(N=C=S)c(F)cc2OCN1[O-].
What is the InChIKey of 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is RSEKUQWMSDXSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN2O2S/c1-2-3-11-8-4-10(14-6-18)9(13)5-12(8)17-7-15(11)16/h1,4-5,11H,3,7H2/q-1.
What are the key properties of 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine?
7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 263.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-isothiocyanato-3-oxido-4-prop-2-ynyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 88513124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).