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

C11H18O2S — CID 80622758

IUPAC2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone
SMILESO=C(CC1CCOCC1)C1CCCS1
InChIInChI=1S/C11H18O2S/c12-10(11-2-1-7-14-11)8-9-3-5-13-6-4-9/h9,11H,1-8H2
InChIKeyOHJZKEMCTZBBHC-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.27
Rot. Bonds3

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

2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone (PubChem CID 80622758) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone
PubChem CID80622758
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone
SMILESO=C(CC1CCOCC1)C1CCCS1
InChIInChI=1S/C11H18O2S/c12-10(11-2-1-7-14-11)8-9-3-5-13-6-4-9/h9,11H,1-8H2
InChIKeyOHJZKEMCTZBBHC-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyl-1-(thiolan-2-yl)ethanone
CID 80621574
1-(7-bicyclo[4.1.0]heptanyl)-2-(oxan-4-yl)ethanone
CID 114969184
1-(3-aminocyclobutyl)-2-(oxan-4-yl)ethanone
CID 157249668
1-(3-oxabicyclo[3.1.0]hexan-6-yl)-2-(oxan-4-yl)ethanone
CID 130764012
2-(3,4-dihydro-2H-chromen-4-yl)-1-(thiolan-2-yl)ethanone
CID 113451289
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935
N-(2-amino-2-methylpropyl)-2-(oxan-4-yl)acetamide
CID 110834377
3-methyl-1-(thiolan-2-yl)but-3-en-1-one
CID 80621713
1-[2-(aminomethyl)cyclohexyl]-2-(oxan-4-yl)ethanone
CID 116584632
1-[2-(aminomethyl)cyclopentyl]-2-(oxan-4-yl)ethanone
CID 116584347
1-(thiolan-2-yl)dodecan-1-one
CID 65427493
4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one
CID 80621706

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone?
The IUPAC name of 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone (CID 80622758) is 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone is O=C(CC1CCOCC1)C1CCCS1.
What is the InChIKey of 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone?
The InChIKey is OHJZKEMCTZBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c12-10(11-2-1-7-14-11)8-9-3-5-13-6-4-9/h9,11H,1-8H2.
What are the key properties of 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone?
2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone has a molecular weight of 214.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 80622758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).