oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone

C12H12O2S2 — CID 114971804

IUPACoxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone
SMILESO=C(c1cc2sccc2s1)C1CCOCC1
InChIInChI=1S/C12H12O2S2/c13-12(8-1-4-14-5-2-8)11-7-10-9(16-11)3-6-15-10/h3,6-8H,1-2,4-5H2
InChIKeyRJWYVSVRDULPSG-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.57
Rot. Bonds2

About oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone

oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone (PubChem CID 114971804) has the molecular formula C12H12O2S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone.

Molecular Properties

Compound Nameoxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone
PubChem CID114971804
Molecular FormulaC12H12O2S2
Molecular Weight252.36 g/mol
Exact Mass252.03
IUPAC Nameoxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone
SMILESO=C(c1cc2sccc2s1)C1CCOCC1
InChIInChI=1S/C12H12O2S2/c13-12(8-1-4-14-5-2-8)11-7-10-9(16-11)3-6-15-10/h3,6-8H,1-2,4-5H2
InChIKeyRJWYVSVRDULPSG-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone?
The IUPAC name of oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone (CID 114971804) is oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone.
What is the SMILES notation for oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone?
The canonical SMILES for oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone is O=C(c1cc2sccc2s1)C1CCOCC1.
What is the InChIKey of oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone?
The InChIKey is RJWYVSVRDULPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S2/c13-12(8-1-4-14-5-2-8)11-7-10-9(16-11)3-6-15-10/h3,6-8H,1-2,4-5H2.
What are the key properties of oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone?
oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone has a molecular weight of 252.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone is sourced from PubChem (CID 114971804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).