(3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C13H14FNOS — CID 122272870

IUPAC(3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CC2CS3)cc1F
InChIInChI=1S/C13H14FNOS/c1-8-2-3-9(4-12(8)14)13(16)15-6-11-5-10(15)7-17-11/h2-4,10-11H,5-7H2,1H3
InChIKeyDLMSWBJUTXMELA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.46
Rot. Bonds1

About (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272870) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272870
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name(3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CC2CS3)cc1F
InChIInChI=1S/C13H14FNOS/c1-8-2-3-9(4-12(8)14)13(16)15-6-11-5-10(15)7-17-11/h2-4,10-11H,5-7H2,1H3
InChIKeyDLMSWBJUTXMELA-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272870) is (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is Cc1ccc(C(=O)N2CC3CC2CS3)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is DLMSWBJUTXMELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c1-8-2-3-9(4-12(8)14)13(16)15-6-11-5-10(15)7-17-11/h2-4,10-11H,5-7H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 251.33 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).