oxan-3-yl(thian-2-yl)methanone

C11H18O2S — CID 80595628

IUPACoxan-3-yl(thian-2-yl)methanone
SMILESO=C(C1CCCOC1)C1CCCCS1
InChIInChI=1S/C11H18O2S/c12-11(9-4-3-6-13-8-9)10-5-1-2-7-14-10/h9-10H,1-8H2
InChIKeyCXSCOAFTLKNFPO-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.27
Rot. Bonds2

About oxan-3-yl(thian-2-yl)methanone

oxan-3-yl(thian-2-yl)methanone (PubChem CID 80595628) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is oxan-3-yl(thian-2-yl)methanone.

Molecular Properties

Compound Nameoxan-3-yl(thian-2-yl)methanone
PubChem CID80595628
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameoxan-3-yl(thian-2-yl)methanone
SMILESO=C(C1CCCOC1)C1CCCCS1
InChIInChI=1S/C11H18O2S/c12-11(9-4-3-6-13-8-9)10-5-1-2-7-14-10/h9-10H,1-8H2
InChIKeyCXSCOAFTLKNFPO-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of oxan-3-yl(thian-2-yl)methanone?
The IUPAC name of oxan-3-yl(thian-2-yl)methanone (CID 80595628) is oxan-3-yl(thian-2-yl)methanone.
What is the SMILES notation for oxan-3-yl(thian-2-yl)methanone?
The canonical SMILES for oxan-3-yl(thian-2-yl)methanone is O=C(C1CCCOC1)C1CCCCS1.
What is the InChIKey of oxan-3-yl(thian-2-yl)methanone?
The InChIKey is CXSCOAFTLKNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c12-11(9-4-3-6-13-8-9)10-5-1-2-7-14-10/h9-10H,1-8H2.
What are the key properties of oxan-3-yl(thian-2-yl)methanone?
oxan-3-yl(thian-2-yl)methanone has a molecular weight of 214.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-yl(thian-2-yl)methanone is sourced from PubChem (CID 80595628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).