3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile

C17H12F2N2OS — CID 10065209

IUPAC3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile
SMILESCC1(C)OC(=S)Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H12F2N2OS/c1-17(2)13-6-11(7-14(19)15(13)21-16(23)22-17)10-3-9(8-20)4-12(18)5-10/h3-7H,1-2H3,(H,21,23)
InChIKeyYLRADUODZWLKHG-UHFFFAOYSA-N
MW330.36 g/mol
LogP4.47
Rot. Bonds1

About 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile

3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile (PubChem CID 10065209) has the molecular formula C17H12F2N2OS and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile
PubChem CID10065209
Molecular FormulaC17H12F2N2OS
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile
SMILESCC1(C)OC(=S)Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H12F2N2OS/c1-17(2)13-6-11(7-14(19)15(13)21-16(23)22-17)10-3-9(8-20)4-12(18)5-10/h3-7H,1-2H3,(H,21,23)
InChIKeyYLRADUODZWLKHG-UHFFFAOYSA-N
XLogP4.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile (CID 10065209) is 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile is CC1(C)OC(=S)Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile?
The InChIKey is YLRADUODZWLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2OS/c1-17(2)13-6-11(7-14(19)15(13)21-16(23)22-17)10-3-9(8-20)4-12(18)5-10/h3-7H,1-2H3,(H,21,23).
What are the key properties of 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile?
3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile has a molecular weight of 330.36 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(8-fluoro-4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzonitrile is sourced from PubChem (CID 10065209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).