4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one

C12H18O3S2 — CID 20758376

IUPAC4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one
SMILESCOC(CCCS(=O)c1cccs1)CC(C)=O
InChIInChI=1S/C12H18O3S2/c1-10(13)9-11(15-2)5-4-8-17(14)12-6-3-7-16-12/h3,6-7,11H,4-5,8-9H2,1-2H3
InChIKeyYHPOEBSJOQYHPC-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.63
Rot. Bonds8

About 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one

4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one (PubChem CID 20758376) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one.

Molecular Properties

Compound Name4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one
PubChem CID20758376
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Name4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one
SMILESCOC(CCCS(=O)c1cccs1)CC(C)=O
InChIInChI=1S/C12H18O3S2/c1-10(13)9-11(15-2)5-4-8-17(14)12-6-3-7-16-12/h3,6-7,11H,4-5,8-9H2,1-2H3
InChIKeyYHPOEBSJOQYHPC-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one?
The IUPAC name of 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one (CID 20758376) is 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one.
What is the SMILES notation for 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one?
The canonical SMILES for 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one is COC(CCCS(=O)c1cccs1)CC(C)=O.
What is the InChIKey of 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one?
The InChIKey is YHPOEBSJOQYHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-10(13)9-11(15-2)5-4-8-17(14)12-6-3-7-16-12/h3,6-7,11H,4-5,8-9H2,1-2H3.
What are the key properties of 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one?
4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one has a molecular weight of 274.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-thiophen-2-ylsulfinylheptan-2-one is sourced from PubChem (CID 20758376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).