(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

C8H9NO2S2 — CID 131140557

IUPAC(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CC(O)C1
InChIInChI=1S/C8H9NO2S2/c10-5-2-9(3-5)8(11)7-1-6(12)4-13-7/h1,4-5,10,12H,2-3H2
InChIKeyYFTFOVAIIYZROE-UHFFFAOYSA-N
MW215.30 g/mol
LogP0.85
Rot. Bonds1

About (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 131140557) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
PubChem CID131140557
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CC(O)C1
InChIInChI=1S/C8H9NO2S2/c10-5-2-9(3-5)8(11)7-1-6(12)4-13-7/h1,4-5,10,12H,2-3H2
InChIKeyYFTFOVAIIYZROE-UHFFFAOYSA-N
XLogP0.85
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (CID 131140557) is (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is O=C(c1cc(S)cs1)N1CC(O)C1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is YFTFOVAIIYZROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c10-5-2-9(3-5)8(11)7-1-6(12)4-13-7/h1,4-5,10,12H,2-3H2.
What are the key properties of (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 215.30 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 131140557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).