(3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H12FNOS — CID 122272702

IUPAC(3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cccc(F)c1)N1CC2CC1CS2
InChIInChI=1S/C12H12FNOS/c13-9-3-1-2-8(4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2
InChIKeyXXRJIKHAHXFEBN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.16
Rot. Bonds1

About (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272702) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272702
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name(3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cccc(F)c1)N1CC2CC1CS2
InChIInChI=1S/C12H12FNOS/c13-9-3-1-2-8(4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2
InChIKeyXXRJIKHAHXFEBN-UHFFFAOYSA-N
XLogP2.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272702) is (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1cccc(F)c1)N1CC2CC1CS2.
What is the InChIKey of (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is XXRJIKHAHXFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c13-9-3-1-2-8(4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2.
What are the key properties of (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 237.30 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).