(2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H11F2NOS — CID 122272708

IUPAC(2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1c(F)cccc1F)N1CC2CC1CS2
InChIInChI=1S/C12H11F2NOS/c13-9-2-1-3-10(14)11(9)12(16)15-5-8-4-7(15)6-17-8/h1-3,7-8H,4-6H2
InChIKeyXGKGFRAOTGYOKV-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.29
Rot. Bonds1

About (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272708) has the molecular formula C12H11F2NOS and a molecular weight of 255.29 g/mol. Its IUPAC name is (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272708
Molecular FormulaC12H11F2NOS
Molecular Weight255.29 g/mol
Exact Mass255.05
IUPAC Name(2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1c(F)cccc1F)N1CC2CC1CS2
InChIInChI=1S/C12H11F2NOS/c13-9-2-1-3-10(14)11(9)12(16)15-5-8-4-7(15)6-17-8/h1-3,7-8H,4-6H2
InChIKeyXGKGFRAOTGYOKV-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272708) is (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1c(F)cccc1F)N1CC2CC1CS2.
What is the InChIKey of (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is XGKGFRAOTGYOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NOS/c13-9-2-1-3-10(14)11(9)12(16)15-5-8-4-7(15)6-17-8/h1-3,7-8H,4-6H2.
What are the key properties of (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 255.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).