(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone

C12H17NO2S — CID 63107136

IUPAC(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
SMILESCCCc1cc(C(=O)N2CC(O)C2)sc1C
InChIInChI=1S/C12H17NO2S/c1-3-4-9-5-11(16-8(9)2)12(15)13-6-10(14)7-13/h5,10,14H,3-4,6-7H2,1-2H3
InChIKeyBNFOFIKMXXIVLJ-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.83
Rot. Bonds3

About (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone

(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone (PubChem CID 63107136) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
PubChem CID63107136
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
SMILESCCCc1cc(C(=O)N2CC(O)C2)sc1C
InChIInChI=1S/C12H17NO2S/c1-3-4-9-5-11(16-8(9)2)12(15)13-6-10(14)7-13/h5,10,14H,3-4,6-7H2,1-2H3
InChIKeyBNFOFIKMXXIVLJ-UHFFFAOYSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone (CID 63107136) is (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone is CCCc1cc(C(=O)N2CC(O)C2)sc1C.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
The InChIKey is BNFOFIKMXXIVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-4-9-5-11(16-8(9)2)12(15)13-6-10(14)7-13/h5,10,14H,3-4,6-7H2,1-2H3.
What are the key properties of (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone has a molecular weight of 239.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone is sourced from PubChem (CID 63107136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).