8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide

C12H14F2N2O2S — CID 105357433

IUPAC8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide
SMILESO=S1(=O)CCN2c3cc(F)cc(F)c3NCCC2C1
InChIInChI=1S/C12H14F2N2O2S/c13-8-5-10(14)12-11(6-8)16-3-4-19(17,18)7-9(16)1-2-15-12/h5-6,9,15H,1-4,7H2
InChIKeyZEOODBSGAWRIIJ-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.38
Rot. Bonds

About 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide

8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide (PubChem CID 105357433) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide.

Molecular Properties

Compound Name8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide
PubChem CID105357433
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide
SMILESO=S1(=O)CCN2c3cc(F)cc(F)c3NCCC2C1
InChIInChI=1S/C12H14F2N2O2S/c13-8-5-10(14)12-11(6-8)16-3-4-19(17,18)7-9(16)1-2-15-12/h5-6,9,15H,1-4,7H2
InChIKeyZEOODBSGAWRIIJ-UHFFFAOYSA-N
XLogP1.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide?
The IUPAC name of 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide (CID 105357433) is 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide.
What is the SMILES notation for 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide?
The canonical SMILES for 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide is O=S1(=O)CCN2c3cc(F)cc(F)c3NCCC2C1.
What is the InChIKey of 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide?
The InChIKey is ZEOODBSGAWRIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c13-8-5-10(14)12-11(6-8)16-3-4-19(17,18)7-9(16)1-2-15-12/h5-6,9,15H,1-4,7H2.
What are the key properties of 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide?
8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide has a molecular weight of 288.32 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-difluoro-2,4,4a,5,6,7-hexahydro-1H-[1,4]thiazino[4,3-a][1,5]benzodiazepine 3,3-dioxide is sourced from PubChem (CID 105357433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).