7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one

C10H10F2N2OS — CID 171786805

IUPAC7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one
SMILESO=C1CNCC2c3sccc3C(F)(F)CN12
InChIInChI=1S/C10H10F2N2OS/c11-10(12)5-14-7(3-13-4-8(14)15)9-6(10)1-2-16-9/h1-2,7,13H,3-5H2
InChIKeyKYPFNCSOBLQZGQ-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.33
Rot. Bonds

About 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one

7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one (PubChem CID 171786805) has the molecular formula C10H10F2N2OS and a molecular weight of 244.27 g/mol. Its IUPAC name is 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one.

Molecular Properties

Compound Name7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one
PubChem CID171786805
Molecular FormulaC10H10F2N2OS
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one
SMILESO=C1CNCC2c3sccc3C(F)(F)CN12
InChIInChI=1S/C10H10F2N2OS/c11-10(12)5-14-7(3-13-4-8(14)15)9-6(10)1-2-16-9/h1-2,7,13H,3-5H2
InChIKeyKYPFNCSOBLQZGQ-UHFFFAOYSA-N
XLogP1.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one?
The IUPAC name of 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one (CID 171786805) is 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one.
What is the SMILES notation for 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one?
The canonical SMILES for 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one is O=C1CNCC2c3sccc3C(F)(F)CN12.
What is the InChIKey of 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one?
The InChIKey is KYPFNCSOBLQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2OS/c11-10(12)5-14-7(3-13-4-8(14)15)9-6(10)1-2-16-9/h1-2,7,13H,3-5H2.
What are the key properties of 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one?
7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one has a molecular weight of 244.27 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one is sourced from PubChem (CID 171786805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).