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

C12H12FNOS — CID 122272701

IUPAC(2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccccc1F)N1CC2CC1CS2
InChIInChI=1S/C12H12FNOS/c13-11-4-2-1-3-10(11)12(15)14-6-9-5-8(14)7-16-9/h1-4,8-9H,5-7H2
InChIKeySNGBUISHMXKJLN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.16
Rot. Bonds1

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

(2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272701) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272701
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name(2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccccc1F)N1CC2CC1CS2
InChIInChI=1S/C12H12FNOS/c13-11-4-2-1-3-10(11)12(15)14-6-9-5-8(14)7-16-9/h1-4,8-9H,5-7H2
InChIKeySNGBUISHMXKJLN-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 (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272701) is (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccccc1F)N1CC2CC1CS2.
What is the InChIKey of (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is SNGBUISHMXKJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c13-11-4-2-1-3-10(11)12(15)14-6-9-5-8(14)7-16-9/h1-4,8-9H,5-7H2.
What are the key properties of (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(2-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 (2-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).