2-ethylsulfanyl-1-(oxan-4-yl)ethanone

C9H16O2S — CID 65130729

IUPAC2-ethylsulfanyl-1-(oxan-4-yl)ethanone
SMILESCCSCC(=O)C1CCOCC1
InChIInChI=1S/C9H16O2S/c1-2-12-7-9(10)8-3-5-11-6-4-8/h8H,2-7H2,1H3
InChIKeyLLVWAEXFISTUQK-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.74
Rot. Bonds4

About 2-ethylsulfanyl-1-(oxan-4-yl)ethanone

2-ethylsulfanyl-1-(oxan-4-yl)ethanone (PubChem CID 65130729) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-ethylsulfanyl-1-(oxan-4-yl)ethanone
PubChem CID65130729
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-ethylsulfanyl-1-(oxan-4-yl)ethanone
SMILESCCSCC(=O)C1CCOCC1
InChIInChI=1S/C9H16O2S/c1-2-12-7-9(10)8-3-5-11-6-4-8/h8H,2-7H2,1H3
InChIKeyLLVWAEXFISTUQK-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-ethylsulfanyl-1-(oxan-4-yl)ethanone (CID 65130729) is 2-ethylsulfanyl-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-ethylsulfanyl-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-ethylsulfanyl-1-(oxan-4-yl)ethanone is CCSCC(=O)C1CCOCC1.
What is the InChIKey of 2-ethylsulfanyl-1-(oxan-4-yl)ethanone?
The InChIKey is LLVWAEXFISTUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-12-7-9(10)8-3-5-11-6-4-8/h8H,2-7H2,1H3.
What are the key properties of 2-ethylsulfanyl-1-(oxan-4-yl)ethanone?
2-ethylsulfanyl-1-(oxan-4-yl)ethanone has a molecular weight of 188.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 65130729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).